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

C17H18N4O4S2 — CID 7191032

IUPACN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)NC1CCCC1
InChIInChI=1S/C17H18N4O4S2/c22-14(18-11-3-1-2-4-11)8-26-17-21-20-16(27-17)19-15(23)10-5-6-12-13(7-10)25-9-24-12/h5-7,11H,1-4,8-9H2,(H,18,22)(H,19,20,23)
InChIKeyRJDBHKFOKMOZAH-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.67
Rot. Bonds6

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

N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7191032) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID7191032
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)NC1CCCC1
InChIInChI=1S/C17H18N4O4S2/c22-14(18-11-3-1-2-4-11)8-26-17-21-20-16(27-17)19-15(23)10-5-6-12-13(7-10)25-9-24-12/h5-7,11H,1-4,8-9H2,(H,18,22)(H,19,20,23)
InChIKeyRJDBHKFOKMOZAH-UHFFFAOYSA-N
XLogP2.67
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.67
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-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40832647
ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 24891926
N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40832662
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16825502
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191169
2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832921
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191037
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
4-bromo-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832968
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 40832436
2-(1,3-benzodioxole-5-carbonylamino)-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 46113982

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 7191032) is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)NC1CCCC1.
What is the InChIKey of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RJDBHKFOKMOZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c22-14(18-11-3-1-2-4-11)8-26-17-21-20-16(27-17)19-15(23)10-5-6-12-13(7-10)25-9-24-12/h5-7,11H,1-4,8-9H2,(H,18,22)(H,19,20,23).
What are the key properties of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.67, 6 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7191032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).