(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide

C20H23N5O4S3 — CID 41105725

IUPAC(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
SMILESC[C@@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H23N5O4S3/c1-13(21-20-22-15-7-2-3-8-16(15)31-20)18(26)23-24-19(27)14-6-4-10-25(12-14)32(28,29)17-9-5-11-30-17/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3,(H,21,22)(H,23,26)(H,24,27)/t13-,14+/m1/s1
InChIKeyURIRGWZBELBBJK-KGLIPLIRSA-N
MW493.64 g/mol
LogP2.41
Rot. Bonds6

About (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide

(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide (PubChem CID 41105725) has the molecular formula C20H23N5O4S3 and a molecular weight of 493.64 g/mol. Its IUPAC name is (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
PubChem CID41105725
Molecular FormulaC20H23N5O4S3
Molecular Weight493.64 g/mol
Exact Mass493.09
IUPAC Name(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
SMILESC[C@@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H23N5O4S3/c1-13(21-20-22-15-7-2-3-8-16(15)31-20)18(26)23-24-19(27)14-6-4-10-25(12-14)32(28,29)17-9-5-11-30-17/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3,(H,21,22)(H,23,26)(H,24,27)/t13-,14+/m1/s1
InChIKeyURIRGWZBELBBJK-KGLIPLIRSA-N
XLogP2.41
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 31792685
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826190
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 41273997
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826134
N-butan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51228957
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826116
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94012606
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984
N-[2-[di(propan-2-yl)amino]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55451031

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide (CID 41105725) is (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide is C[C@@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide?
The InChIKey is URIRGWZBELBBJK-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H23N5O4S3/c1-13(21-20-22-15-7-2-3-8-16(15)31-20)18(26)23-24-19(27)14-6-4-10-25(12-14)32(28,29)17-9-5-11-30-17/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3,(H,21,22)(H,23,26)(H,24,27)/t13-,14+/m1/s1.
What are the key properties of (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide?
(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide has a molecular weight of 493.64 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide is sourced from PubChem (CID 41105725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).