2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

C19H27N5O2S — CID 90013024

IUPAC2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)CCN(C(=O)C1CC1)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIInChI=1S/C19H27N5O2S/c1-14(2)6-10-24(18(26)15-4-5-15)19-22-12-16(27-19)17(25)21-7-3-9-23-11-8-20-13-23/h8,11-15H,3-7,9-10H2,1-2H3,(H,21,25)
InChIKeyCPTFSYVXCLKAKT-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.95
Rot. Bonds10

About 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 90013024) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID90013024
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)CCN(C(=O)C1CC1)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIInChI=1S/C19H27N5O2S/c1-14(2)6-10-24(18(26)15-4-5-15)19-22-12-16(27-19)17(25)21-7-3-9-23-11-8-20-13-23/h8,11-15H,3-7,9-10H2,1-2H3,(H,21,25)
InChIKeyCPTFSYVXCLKAKT-UHFFFAOYSA-N
XLogP2.95
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-N-(3-methylbutyl)-1,2-oxazole-5-carboxamide
CID 72547076
2-[(4-fluorophenyl)methyl-methylamino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72545366
N-(3-imidazol-1-ylpropyl)-2-[2-methoxyethyl-(2-pyridin-2-ylacetyl)amino]-1,3-thiazole-5-carboxamide
CID 90012972
N-(3-imidazol-1-ylpropyl)-2-[3-methoxypropanoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]-1,3-thiazole-5-carboxamide
CID 90012882
2-[[2-(3,6-dihydro-2H-pyridin-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72546332
N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide
CID 72544455
2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 90013452
2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 86763841
2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72546097
tert-butyl N-[[2-[cyclopropanecarbonyl(3-imidazol-1-ylpropyl)amino]-1,3-benzothiazol-4-yl]methyl]carbamate
CID 164928646
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47447578
5-chloro-N-(2-imidazol-1-ylethyl)thiophene-2-carboxamide
CID 47143117

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 90013024) is 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is CC(C)CCN(C(=O)C1CC1)c1ncc(C(=O)NCCCn2ccnc2)s1.
What is the InChIKey of 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is CPTFSYVXCLKAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-14(2)6-10-24(18(26)15-4-5-15)19-22-12-16(27-19)17(25)21-7-3-9-23-11-8-20-13-23/h8,11-15H,3-7,9-10H2,1-2H3,(H,21,25).
What are the key properties of 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 389.53 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90013024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).