N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide

C21H29N5O2S — CID 23959457

IUPACN-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(CN(CCCN)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C21H29N5O2S/c1-15-19(29-25-24-15)20(27)23-18-10-8-16(9-11-18)14-26(13-5-12-22)21(28)17-6-3-2-4-7-17/h8-11,17H,2-7,12-14,22H2,1H3,(H,23,27)
InChIKeyWTKMMKFJAXISQA-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.36
Rot. Bonds8

About N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide

N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 23959457) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID23959457
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(CN(CCCN)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C21H29N5O2S/c1-15-19(29-25-24-15)20(27)23-18-10-8-16(9-11-18)14-26(13-5-12-22)21(28)17-6-3-2-4-7-17/h8-11,17H,2-7,12-14,22H2,1H3,(H,23,27)
InChIKeyWTKMMKFJAXISQA-UHFFFAOYSA-N
XLogP3.36
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide (CID 23959457) is N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(CN(CCCN)C(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is WTKMMKFJAXISQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15-19(29-25-24-15)20(27)23-18-10-8-16(9-11-18)14-26(13-5-12-22)21(28)17-6-3-2-4-7-17/h8-11,17H,2-7,12-14,22H2,1H3,(H,23,27).
What are the key properties of N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-aminopropyl(cyclohexanecarbonyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 23959457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).