(1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide

C18H23N3O2S2 — CID 164630602

IUPAC(1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCc1ccc(-c2ncccc2NC(=O)N2CC[S@@](=O)C(C)(C)CC2)s1
InChIInChI=1S/C18H23N3O2S2/c1-13-6-7-15(24-13)16-14(5-4-9-19-16)20-17(22)21-10-8-18(2,3)25(23)12-11-21/h4-7,9H,8,10-12H2,1-3H3,(H,20,22)/t25-/m1/s1
InChIKeyRYNNFCXUPSMPSS-RUZDIDTESA-N
MW377.54 g/mol
LogP3.88
Rot. Bonds2

About (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide

(1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 164630602) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID164630602
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name(1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCc1ccc(-c2ncccc2NC(=O)N2CC[S@@](=O)C(C)(C)CC2)s1
InChIInChI=1S/C18H23N3O2S2/c1-13-6-7-15(24-13)16-14(5-4-9-19-16)20-17(22)21-10-8-18(2,3)25(23)12-11-21/h4-7,9H,8,10-12H2,1-3H3,(H,20,22)/t25-/m1/s1
InChIKeyRYNNFCXUPSMPSS-RUZDIDTESA-N
XLogP3.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090928
4-methyl-1-[(2-methyl-3-pyridinyl)carbamoyl]piperidine-4-carboxylic acid
CID 79043834
7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide
CID 154779578
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 128702374
N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 126834188
4-ethoxy-4-methyl-N-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]piperidine-1-carboxamide
CID 154801608
3-[methyl-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 122090926
N-[3-(difluoromethoxy)-2-methylphenyl]-2,2-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 75427281
N-[2-(5-cyanothiophen-2-yl)-3-pyridinyl]-3-fluoro-4-hydroxypiperidine-1-carboxamide
CID 167920493
3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
2-[1-[(2-methyl-3-pyridinyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79606453
(1R)-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-1,4-thiazinane-4-carboxamide
CID 96538355

Frequently Asked Questions

What is the IUPAC name of (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide (CID 164630602) is (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide is Cc1ccc(-c2ncccc2NC(=O)N2CC[S@@](=O)C(C)(C)CC2)s1.
What is the InChIKey of (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is RYNNFCXUPSMPSS-RUZDIDTESA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-13-6-7-15(24-13)16-14(5-4-9-19-16)20-17(22)21-10-8-18(2,3)25(23)12-11-21/h4-7,9H,8,10-12H2,1-3H3,(H,20,22)/t25-/m1/s1.
What are the key properties of (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide?
(1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 377.54 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 164630602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).