4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide

C11H13ClN4OS2 — CID 77084955

IUPAC4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide
SMILESCc1nnc(SCCCNC(=O)c2cc(Cl)c[nH]2)s1
InChIInChI=1S/C11H13ClN4OS2/c1-7-15-16-11(19-7)18-4-2-3-13-10(17)9-5-8(12)6-14-9/h5-6,14H,2-4H2,1H3,(H,13,17)
InChIKeyABPRNIFIZJBJJE-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.74
Rot. Bonds6

About 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide

4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide (PubChem CID 77084955) has the molecular formula C11H13ClN4OS2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide
PubChem CID77084955
Molecular FormulaC11H13ClN4OS2
Molecular Weight316.84 g/mol
Exact Mass316.02
IUPAC Name4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide
SMILESCc1nnc(SCCCNC(=O)c2cc(Cl)c[nH]2)s1
InChIInChI=1S/C11H13ClN4OS2/c1-7-15-16-11(19-7)18-4-2-3-13-10(17)9-5-8(12)6-14-9/h5-6,14H,2-4H2,1H3,(H,13,17)
InChIKeyABPRNIFIZJBJJE-UHFFFAOYSA-N
XLogP2.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]thiadiazole-4-carboxamide
CID 46998399
5-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 62034657
1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 74250558
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 46995282
2-ethyl-4-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1,3-thiazole-5-carboxamide
CID 74236937
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 77081831
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide
CID 46993886
4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide
CID 103758035
2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 115909965
4-chloro-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-1H-pyrrole-2-carboxamide
CID 119068538
(2S)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrazol-1-ylpropanamide
CID 126433936
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 46996822

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide (CID 77084955) is 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide is Cc1nnc(SCCCNC(=O)c2cc(Cl)c[nH]2)s1.
What is the InChIKey of 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ABPRNIFIZJBJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS2/c1-7-15-16-11(19-7)18-4-2-3-13-10(17)9-5-8(12)6-14-9/h5-6,14H,2-4H2,1H3,(H,13,17).
What are the key properties of 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 316.84 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 77084955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).