1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one

C20H28N4O2S — CID 131689559

IUPAC1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
SMILESCc1nc(CN2CCOC3(CCN(C(=O)CCc4ccc[nH]4)CC3)C2)cs1
InChIInChI=1S/C20H28N4O2S/c1-16-22-18(14-27-16)13-23-11-12-26-20(15-23)6-9-24(10-7-20)19(25)5-4-17-3-2-8-21-17/h2-3,8,14,21H,4-7,9-13,15H2,1H3
InChIKeyXQBBCMABXNTKCV-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one

1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 131689559) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
PubChem CID131689559
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
SMILESCc1nc(CN2CCOC3(CCN(C(=O)CCc4ccc[nH]4)CC3)C2)cs1
InChIInChI=1S/C20H28N4O2S/c1-16-22-18(14-27-16)13-23-11-12-26-20(15-23)6-9-24(10-7-20)19(25)5-4-17-3-2-8-21-17/h2-3,8,14,21H,4-7,9-13,15H2,1H3
InChIKeyXQBBCMABXNTKCV-UHFFFAOYSA-N
XLogP2.61
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one with MolForge

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131688995
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131689189
(2-methyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131935308
formic acid;1-[4-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 154912203
(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492378
1-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689474
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471461
1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131686245
(2R)-N,N,2-trimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine-2-carboxamide
CID 95845936
9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131690904
[2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholin-2-yl]-morpholin-4-ylmethanone
CID 110271141
4-(cyclopropylmethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131640207

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one (CID 131689559) is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one is Cc1nc(CN2CCOC3(CCN(C(=O)CCc4ccc[nH]4)CC3)C2)cs1.
What is the InChIKey of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is XQBBCMABXNTKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-16-22-18(14-27-16)13-23-11-12-26-20(15-23)6-9-24(10-7-20)19(25)5-4-17-3-2-8-21-17/h2-3,8,14,21H,4-7,9-13,15H2,1H3.
What are the key properties of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one?
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 388.54 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 131689559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).