(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C18H22N2O2S2 — CID 97269470

IUPAC(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCSCc1nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)cs1
InChIInChI=1S/C18H22N2O2S2/c1-23-12-17-20-15(11-24-17)6-8-19-18(21)14-7-9-22-16-5-3-2-4-13(16)10-14/h2-5,11,14H,6-10,12H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyKUFBVODOAIPMNE-CQSZACIVSA-N
MW362.52 g/mol
LogP3.31
Rot. Bonds6

About (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 97269470) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID97269470
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCSCc1nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)cs1
InChIInChI=1S/C18H22N2O2S2/c1-23-12-17-20-15(11-24-17)6-8-19-18(21)14-7-9-22-16-5-3-2-4-13(16)10-14/h2-5,11,14H,6-10,12H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyKUFBVODOAIPMNE-CQSZACIVSA-N
XLogP3.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 136696860
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
1-(2-amino-2-oxoethyl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]piperidine-4-carboxamide
CID 70742352
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72859704
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97273214
N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72874069
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72868502
(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97270559
2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide
CID 91777318
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72867642

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 97269470) is (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is CSCc1nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)cs1.
What is the InChIKey of (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is KUFBVODOAIPMNE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-23-12-17-20-15(11-24-17)6-8-19-18(21)14-7-9-22-16-5-3-2-4-13(16)10-14/h2-5,11,14H,6-10,12H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 97269470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).