N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide

C20H19ClN4OS — CID 133468283

IUPACN-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(Nc1nnc(-c2ccccc2Cl)s1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H19ClN4OS/c1-12(13-8-10-15(11-9-13)23-18(26)14-6-7-14)22-20-25-24-19(27-20)16-4-2-3-5-17(16)21/h2-5,8-12,14H,6-7H2,1H3,(H,22,25)(H,23,26)
InChIKeyDERZTDCTXYNUHO-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.38
Rot. Bonds6

About N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 133468283) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID133468283
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC NameN-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(Nc1nnc(-c2ccccc2Cl)s1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H19ClN4OS/c1-12(13-8-10-15(11-9-13)23-18(26)14-6-7-14)22-20-25-24-19(27-20)16-4-2-3-5-17(16)21/h2-5,8-12,14H,6-7H2,1H3,(H,22,25)(H,23,26)
InChIKeyDERZTDCTXYNUHO-UHFFFAOYSA-N
XLogP5.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 133468283) is N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide is CC(Nc1nnc(-c2ccccc2Cl)s1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is DERZTDCTXYNUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-12(13-8-10-15(11-9-13)23-18(26)14-6-7-14)22-20-25-24-19(27-20)16-4-2-3-5-17(16)21/h2-5,8-12,14H,6-7H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 398.92 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 133468283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).