N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

C19H16ClN3O2S2 — CID 42433037

IUPACN-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cs1
InChIInChI=1S/C19H16ClN3O2S2/c1-26-19-23-16(10-27-19)18(24)22-9-14-7-12-6-13(20)8-15(17(12)25-14)11-2-4-21-5-3-11/h2-6,8,10,14H,7,9H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyPXBPKSRQUIQZRH-AWEZNQCLSA-N
MW417.94 g/mol
LogP4.31
Rot. Bonds5

About N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 42433037) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
PubChem CID42433037
Molecular FormulaC19H16ClN3O2S2
Molecular Weight417.94 g/mol
Exact Mass417.04
IUPAC NameN-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cs1
InChIInChI=1S/C19H16ClN3O2S2/c1-26-19-23-16(10-27-19)18(24)22-9-14-7-12-6-13(20)8-15(17(12)25-14)11-2-4-21-5-3-11/h2-6,8,10,14H,7,9H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyPXBPKSRQUIQZRH-AWEZNQCLSA-N
XLogP4.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 25465217
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,4-difluorobenzamide
CID 42164441
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 42407990
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 125158691
methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42190030
(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 42246262
5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 42397800
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 42212484
N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 42371101
4-methyl-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 45230085
N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 42435015
N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-difluorobenzamide
CID 126462693

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 42433037) is N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cs1.
What is the InChIKey of N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is PXBPKSRQUIQZRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c1-26-19-23-16(10-27-19)18(24)22-9-14-7-12-6-13(20)8-15(17(12)25-14)11-2-4-21-5-3-11/h2-6,8,10,14H,7,9H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42433037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).