4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one

C33H41N5O6S2 — CID 67292718

IUPAC4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)cs1
InChIInChI=1S/C33H41N5O6S2/c1-21(2)30-35-25(19-45-30)31(41)38-14-16-44-33(20-38)9-11-37(12-10-33)13-15-43-23-5-3-22(4-6-23)17-34-18-27(40)24-7-8-26(39)28-29(24)46-32(42)36-28/h3-8,19,21,27,34,39-40H,9-18,20H2,1-2H3,(H,36,42)
InChIKeyDGEIVEYBUVCGRB-UHFFFAOYSA-N
MW667.85 g/mol
LogP4.08
Rot. Bonds11

About 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67292718) has the molecular formula C33H41N5O6S2 and a molecular weight of 667.85 g/mol. Its IUPAC name is 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID67292718
Molecular FormulaC33H41N5O6S2
Molecular Weight667.85 g/mol
Exact Mass667.25
IUPAC Name4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)cs1
InChIInChI=1S/C33H41N5O6S2/c1-21(2)30-35-25(19-45-30)31(41)38-14-16-44-33(20-38)9-11-37(12-10-33)13-15-43-23-5-3-22(4-6-23)17-34-18-27(40)24-7-8-26(39)28-29(24)46-32(42)36-28/h3-8,19,21,27,34,39-40H,9-18,20H2,1-2H3,(H,36,42)
InChIKeyDGEIVEYBUVCGRB-UHFFFAOYSA-N
XLogP4.08
TPSA140.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

4-hydroxy-7-[1-hydroxy-2-[2-[4-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67292426
4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67291649
7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67292087
7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67291904
4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67291555
7-[2-[2-[2,6-difluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 76698024
7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2-hydroxyethanesulfonic acid
CID 50914910
(2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 50914479
[(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate
CID 87343143
7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;pyridine-3-carboxylic acid
CID 50914169
5-[2-[2-[2,3-difluoro-4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 143843619
[4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid
CID 67292293

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 67292718) is 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one is CC(C)c1nc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)cs1.
What is the InChIKey of 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is DGEIVEYBUVCGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O6S2/c1-21(2)30-35-25(19-45-30)31(41)38-14-16-44-33(20-38)9-11-37(12-10-33)13-15-43-23-5-3-22(4-6-23)17-34-18-27(40)24-7-8-26(39)28-29(24)46-32(42)36-28/h3-8,19,21,27,34,39-40H,9-18,20H2,1-2H3,(H,36,42).
What are the key properties of 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 667.85 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).