N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide

C23H33N5O2S — CID 23848555

IUPACN-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(CN(C(=O)CC(C)(C)C)C2CCC(N)CC2)cc1
InChIInChI=1S/C23H33N5O2S/c1-15-21(31-27-26-15)22(30)25-18-9-5-16(6-10-18)14-28(20(29)13-23(2,3)4)19-11-7-17(24)8-12-19/h5-6,9-10,17,19H,7-8,11-14,24H2,1-4H3,(H,25,30)
InChIKeyHOEQZACRPJHNOE-UHFFFAOYSA-N
MW443.62 g/mol
LogP4.13
Rot. Bonds6

About N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide

N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 23848555) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID23848555
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC NameN-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(CN(C(=O)CC(C)(C)C)C2CCC(N)CC2)cc1
InChIInChI=1S/C23H33N5O2S/c1-15-21(31-27-26-15)22(30)25-18-9-5-16(6-10-18)14-28(20(29)13-23(2,3)4)19-11-7-17(24)8-12-19/h5-6,9-10,17,19H,7-8,11-14,24H2,1-4H3,(H,25,30)
InChIKeyHOEQZACRPJHNOE-UHFFFAOYSA-N
XLogP4.13
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide (CID 23848555) is N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(CN(C(=O)CC(C)(C)C)C2CCC(N)CC2)cc1.
What is the InChIKey of N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is HOEQZACRPJHNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-15-21(31-27-26-15)22(30)25-18-9-5-16(6-10-18)14-28(20(29)13-23(2,3)4)19-11-7-17(24)8-12-19/h5-6,9-10,17,19H,7-8,11-14,24H2,1-4H3,(H,25,30).
What are the key properties of N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 443.62 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 23848555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).