7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C35H42N4O5S2 — CID 44815392

IUPAC7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)s1
InChIInChI=1S/C35H42N4O5S2/c1-39(19-17-25-20-37-33(44-25)35(43,23-8-4-2-5-9-23)24-10-6-3-7-11-24)22-27-13-12-26(45-27)16-18-36-21-30(41)28-14-15-29(40)31-32(28)46-34(42)38-31/h2,4-5,8-9,12-15,20,24,30,36,40-41,43H,3,6-7,10-11,16-19,21-22H2,1H3,(H,38,42)/t30-,35-/m0/s1
InChIKeyAAHALYWBQZSFAJ-QGRQJHSQSA-N
MW662.88 g/mol
LogP5.70
Rot. Bonds14

About 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 44815392) has the molecular formula C35H42N4O5S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID44815392
Molecular FormulaC35H42N4O5S2
Molecular Weight662.88 g/mol
Exact Mass662.26
IUPAC Name7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)s1
InChIInChI=1S/C35H42N4O5S2/c1-39(19-17-25-20-37-33(44-25)35(43,23-8-4-2-5-9-23)24-10-6-3-7-11-24)22-27-13-12-26(45-27)16-18-36-21-30(41)28-14-15-29(40)31-32(28)46-34(42)38-31/h2,4-5,8-9,12-15,20,24,30,36,40-41,43H,3,6-7,10-11,16-19,21-22H2,1H3,(H,38,42)/t30-,35-/m0/s1
InChIKeyAAHALYWBQZSFAJ-QGRQJHSQSA-N
XLogP5.70
TPSA134.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 44815392) is 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)s1.
What is the InChIKey of 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is AAHALYWBQZSFAJ-QGRQJHSQSA-N. The full InChI is InChI=1S/C35H42N4O5S2/c1-39(19-17-25-20-37-33(44-25)35(43,23-8-4-2-5-9-23)24-10-6-3-7-11-24)22-27-13-12-26(45-27)16-18-36-21-30(41)28-14-15-29(40)31-32(28)46-34(42)38-31/h2,4-5,8-9,12-15,20,24,30,36,40-41,43H,3,6-7,10-11,16-19,21-22H2,1H3,(H,38,42)/t30-,35-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 662.88 g/mol, XLogP of 5.70, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 44815392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).