N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide

C18H22N4O3S — CID 167788022

IUPACN-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
SMILESCC(=O)NCC(=O)Nc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1
InChIInChI=1S/C18H22N4O3S/c1-11(2)8-16(24)20-14-6-4-13(5-7-14)15-10-26-18(21-15)22-17(25)9-19-12(3)23/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22,25)
InChIKeyTXVFOUSHIJWKJW-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.87
Rot. Bonds7

About N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide

N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide (PubChem CID 167788022) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
PubChem CID167788022
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
SMILESCC(=O)NCC(=O)Nc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1
InChIInChI=1S/C18H22N4O3S/c1-11(2)8-16(24)20-14-6-4-13(5-7-14)15-10-26-18(21-15)22-17(25)9-19-12(3)23/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22,25)
InChIKeyTXVFOUSHIJWKJW-UHFFFAOYSA-N
XLogP2.87
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]butanamide
CID 17444226
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 26893941
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 4232837
N-[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
CID 8962073
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119676258
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29455186
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 28861460
2-(4-acetamidophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46667868
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]hexanamide
CID 18083975
N-[4-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 4820967
N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
3-methyl-N-[4-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]butanamide
CID 2444445

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide (CID 167788022) is N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide is CC(=O)NCC(=O)Nc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1.
What is the InChIKey of N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide?
The InChIKey is TXVFOUSHIJWKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11(2)8-16(24)20-14-6-4-13(5-7-14)15-10-26-18(21-15)22-17(25)9-19-12(3)23/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22,25).
What are the key properties of N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide?
N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide has a molecular weight of 374.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2-acetamidoacetyl)amino]-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 167788022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).