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

C16H17FN4O2S2 — CID 1470435

IUPACN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CCCC1
InChIInChI=1S/C16H17FN4O2S2/c17-11-7-5-10(6-8-11)14(23)19-15-20-21-16(25-15)24-9-13(22)18-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,18,22)(H,19,20,23)
InChIKeyONZHOPKADJIJNX-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.08
Rot. Bonds6

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

N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 1470435) has the molecular formula C16H17FN4O2S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
PubChem CID1470435
Molecular FormulaC16H17FN4O2S2
Molecular Weight380.47 g/mol
Exact Mass380.08
IUPAC NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CCCC1
InChIInChI=1S/C16H17FN4O2S2/c17-11-7-5-10(6-8-11)14(23)19-15-20-21-16(25-15)24-9-13(22)18-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,18,22)(H,19,20,23)
InChIKeyONZHOPKADJIJNX-UHFFFAOYSA-N
XLogP3.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 1470435) is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CCCC1.
What is the InChIKey of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The InChIKey is ONZHOPKADJIJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S2/c17-11-7-5-10(6-8-11)14(23)19-15-20-21-16(25-15)24-9-13(22)18-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(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]-4-fluorobenzamide?
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 380.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluorobenzamide is sourced from PubChem (CID 1470435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).