2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide

C18H21ClN2O2S2 — CID 164632096

IUPAC2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C18H21ClN2O2S2/c1-11-15(25-17(20-11)13-4-5-14(19)24-13)16(22)21-12-6-9-23-18(10-12)7-2-3-8-18/h4-5,12H,2-3,6-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyKRNCFDUFLCVIQJ-LBPRGKRZSA-N
MW396.97 g/mol
LogP5.06
Rot. Bonds3

About 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide

2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide (PubChem CID 164632096) has the molecular formula C18H21ClN2O2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide
PubChem CID164632096
Molecular FormulaC18H21ClN2O2S2
Molecular Weight396.97 g/mol
Exact Mass396.07
IUPAC Name2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C18H21ClN2O2S2/c1-11-15(25-17(20-11)13-4-5-14(19)24-13)16(22)21-12-6-9-23-18(10-12)7-2-3-8-18/h4-5,12H,2-3,6-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyKRNCFDUFLCVIQJ-LBPRGKRZSA-N
XLogP5.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide (CID 164632096) is 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1CCOC2(CCCC2)C1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is KRNCFDUFLCVIQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21ClN2O2S2/c1-11-15(25-17(20-11)13-4-5-14(19)24-13)16(22)21-12-6-9-23-18(10-12)7-2-3-8-18/h4-5,12H,2-3,6-10H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide?
2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 396.97 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164632096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).