2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C23H33N5O3S — CID 1199614

IUPAC2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)NCCN2CCOCC2)cs1)C(C)C
InChIInChI=1S/C23H33N5O3S/c1-16(2)28(23(30)26-21-17(3)6-5-7-18(21)4)14-20-25-19(15-32-20)22(29)24-8-9-27-10-12-31-13-11-27/h5-7,15-16H,8-14H2,1-4H3,(H,24,29)(H,26,30)
InChIKeyCILZMWUUXNPEBO-UHFFFAOYSA-N
MW459.62 g/mol
LogP3.26
Rot. Bonds8

About 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1199614) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID1199614
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)NCCN2CCOCC2)cs1)C(C)C
InChIInChI=1S/C23H33N5O3S/c1-16(2)28(23(30)26-21-17(3)6-5-7-18(21)4)14-20-25-19(15-32-20)22(29)24-8-9-27-10-12-31-13-11-27/h5-7,15-16H,8-14H2,1-4H3,(H,24,29)(H,26,30)
InChIKeyCILZMWUUXNPEBO-UHFFFAOYSA-N
XLogP3.26
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031134
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 3509718
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199633
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-propan-2-ylurea
CID 1199635
N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4559671
6-N-(2-methylphenyl)-2-N-(2-morpholin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109096462
2-N-(2,6-dimethylphenyl)-4-N-(2-morpholin-4-ylethyl)pyridine-2,4-dicarboxamide
CID 109083750
N-(2-morpholin-4-ylethyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51253349
N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5031823
4-(2,6-dimethylanilino)-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 109207509
2-(2-methyl-6-propan-2-ylanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109301621
2-N-(2-morpholin-4-ylethyl)-6-N-(2-propan-2-ylphenyl)pyridine-2,6-dicarboxamide
CID 109096478

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 1199614) is 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is Cc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)NCCN2CCOCC2)cs1)C(C)C.
What is the InChIKey of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CILZMWUUXNPEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-16(2)28(23(30)26-21-17(3)6-5-7-18(21)4)14-20-25-19(15-32-20)22(29)24-8-9-27-10-12-31-13-11-27/h5-7,15-16H,8-14H2,1-4H3,(H,24,29)(H,26,30).
What are the key properties of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).