(3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide

C17H21N3O4S3 — CID 10788617

IUPAC(3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide
SMILESCC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO
InChIInChI=1S/C17H21N3O4S3/c1-17(2)15(16(21)19-22)20(10-5-11-25-17)27(23,24)14-8-7-13(26-14)12-6-3-4-9-18-12/h3-4,6-9,15,22H,5,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyTUSYEXLVYIINDP-HNNXBMFYSA-N
MW427.57 g/mol
LogP2.59
Rot. Bonds4

About (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide

(3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide (PubChem CID 10788617) has the molecular formula C17H21N3O4S3 and a molecular weight of 427.57 g/mol. Its IUPAC name is (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide
PubChem CID10788617
Molecular FormulaC17H21N3O4S3
Molecular Weight427.57 g/mol
Exact Mass427.07
IUPAC Name(3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide
SMILESCC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO
InChIInChI=1S/C17H21N3O4S3/c1-17(2)15(16(21)19-22)20(10-5-11-25-17)27(23,24)14-8-7-13(26-14)12-6-3-4-9-18-12/h3-4,6-9,15,22H,5,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyTUSYEXLVYIINDP-HNNXBMFYSA-N
XLogP2.59
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-hydroxy-2-[(5-pyridin-2-ylthiophen-2-yl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44299988
N-hydroxy-2-[(5-pyridin-2-ylthiophen-2-yl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359813
2-(benzylsulfonylamino)-4-(1-oxidopyridin-1-ium-2-yl)-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]butanamide
CID 44426222
N-(pyridin-2-ylmethyl)-1-(thien-2-ylsulfonyl)piperidine-4-carboxamide
CID 3239635
N-(2-oxoazepan-3-yl)-5-pyridin-2-ylthiophene-2-sulfonamide
CID 2813204
FR-255031
CID 11785591
4-methyl-5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 2814933
N1-(pyridin-2-ylmethyl)-N2-(2-(1-(thiophen-2-ylsulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 18574462
N1-(pyridin-3-ylmethyl)-N2-(2-(1-(thiophen-2-ylsulfonyl)piperidin-2-yl)ethyl)oxalamide
CID 18574463
3-Methyl-N-[(pyridin-3-YL)methyl]-2-(thiophene-2-sulfonamido)butanamide
CID 20965295
N-(pyridin-2-ylmethyl)-2-(1-(thiophen-2-ylsulfonyl)piperidin-2-yl)acetamide
CID 44015553
2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide
CID 22276679

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide (CID 10788617) is (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide is CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)[C@H]1C(=O)NO.
What is the InChIKey of (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide?
The InChIKey is TUSYEXLVYIINDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O4S3/c1-17(2)15(16(21)19-22)20(10-5-11-25-17)27(23,24)14-8-7-13(26-14)12-6-3-4-9-18-12/h3-4,6-9,15,22H,5,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide?
(3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-2,2-dimethyl-4-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 10788617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).