N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C20H25N5O4S3 — CID 16825502

IUPACN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)NC1CCCC1
InChIInChI=1S/C20H25N5O4S3/c26-17(21-15-5-1-2-6-15)13-30-20-24-23-19(31-20)22-18(27)14-7-9-16(10-8-14)32(28,29)25-11-3-4-12-25/h7-10,15H,1-6,11-13H2,(H,21,26)(H,22,23,27)
InChIKeyBEFSJBYZHQCXDX-UHFFFAOYSA-N
MW495.65 g/mol
LogP2.73
Rot. Bonds8

About N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 16825502) has the molecular formula C20H25N5O4S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID16825502
Molecular FormulaC20H25N5O4S3
Molecular Weight495.65 g/mol
Exact Mass495.11
IUPAC NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)NC1CCCC1
InChIInChI=1S/C20H25N5O4S3/c26-17(21-15-5-1-2-6-15)13-30-20-24-23-19(31-20)22-18(27)14-7-9-16(10-8-14)32(28,29)25-11-3-4-12-25/h7-10,15H,1-6,11-13H2,(H,21,26)(H,22,23,27)
InChIKeyBEFSJBYZHQCXDX-UHFFFAOYSA-N
XLogP2.73
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 44956758
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 17308400
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 23733304
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 18561234
ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 44956778
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4611534
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191032
2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832921
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 4611533
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191169
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 44956601

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 16825502) is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)NC1CCCC1.
What is the InChIKey of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BEFSJBYZHQCXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S3/c26-17(21-15-5-1-2-6-15)13-30-20-24-23-19(31-20)22-18(27)14-7-9-16(10-8-14)32(28,29)25-11-3-4-12-25/h7-10,15H,1-6,11-13H2,(H,21,26)(H,22,23,27).
What are the key properties of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 495.65 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16825502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).