N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide

C20H25BrN4O3S — CID 42737314

IUPACN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
SMILESCOCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)C1CCCC1
InChIInChI=1S/C20H25BrN4O3S/c1-28-12-11-25(19(27)14-5-2-3-6-14)10-9-17(26)22-20-24-23-18(29-20)15-7-4-8-16(21)13-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,22,24,26)
InChIKeyIYGPWMSSWLSPAT-UHFFFAOYSA-N
MW481.42 g/mol
LogP3.96
Rot. Bonds9

About N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide

N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide (PubChem CID 42737314) has the molecular formula C20H25BrN4O3S and a molecular weight of 481.42 g/mol. Its IUPAC name is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
PubChem CID42737314
Molecular FormulaC20H25BrN4O3S
Molecular Weight481.42 g/mol
Exact Mass480.08
IUPAC NameN-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
SMILESCOCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)C1CCCC1
InChIInChI=1S/C20H25BrN4O3S/c1-28-12-11-25(19(27)14-5-2-3-6-14)10-9-17(26)22-20-24-23-18(29-20)15-7-4-8-16(21)13-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,22,24,26)
InChIKeyIYGPWMSSWLSPAT-UHFFFAOYSA-N
XLogP3.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide?
The IUPAC name of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide (CID 42737314) is N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide is COCCN(CCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)C(=O)C1CCCC1.
What is the InChIKey of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide?
The InChIKey is IYGPWMSSWLSPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3S/c1-28-12-11-25(19(27)14-5-2-3-6-14)10-9-17(26)22-20-24-23-18(29-20)15-7-4-8-16(21)13-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,22,24,26).
What are the key properties of N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide?
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide has a molecular weight of 481.42 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide is sourced from PubChem (CID 42737314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).