N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

C21H18ClN5O2S — CID 50787302

IUPACN-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2cccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)c2)s1
InChIInChI=1S/C21H18ClN5O2S/c1-12-26-27-21(30-12)20(29)25-16-4-2-3-13(9-16)19(28)23-8-7-14-11-24-18-6-5-15(22)10-17(14)18/h2-6,9-11,24H,7-8H2,1H3,(H,23,28)(H,25,29)
InChIKeyCFMVSVACOYYCDK-UHFFFAOYSA-N
MW439.93 g/mol
LogP4.21
Rot. Bonds6

About N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50787302) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID50787302
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC NameN-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2cccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)c2)s1
InChIInChI=1S/C21H18ClN5O2S/c1-12-26-27-21(30-12)20(29)25-16-4-2-3-13(9-16)19(28)23-8-7-14-11-24-18-6-5-15(22)10-17(14)18/h2-6,9-11,24H,7-8H2,1H3,(H,23,28)(H,25,29)
InChIKeyCFMVSVACOYYCDK-UHFFFAOYSA-N
XLogP4.21
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (CID 50787302) is N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is Cc1nnc(C(=O)Nc2cccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)c2)s1.
What is the InChIKey of N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CFMVSVACOYYCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c1-12-26-27-21(30-12)20(29)25-16-4-2-3-13(9-16)19(28)23-8-7-14-11-24-18-6-5-15(22)10-17(14)18/h2-6,9-11,24H,7-8H2,1H3,(H,23,28)(H,25,29).
What are the key properties of N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 439.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50787302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).