benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate

C22H23N3O3S — CID 60510936

IUPACbenzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
SMILESCc1ccccc1-c1csc(NC(=O)CCCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C22H23N3O3S/c1-16-8-5-6-11-18(16)19-15-29-21(24-19)25-20(26)12-7-13-23-22(27)28-14-17-9-3-2-4-10-17/h2-6,8-11,15H,7,12-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyXVWWDOSSHVXHFH-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.76
Rot. Bonds8

About benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate (PubChem CID 60510936) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
PubChem CID60510936
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namebenzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
SMILESCc1ccccc1-c1csc(NC(=O)CCCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C22H23N3O3S/c1-16-8-5-6-11-18(16)19-15-29-21(24-19)25-20(26)12-7-13-23-22(27)28-14-17-9-3-2-4-10-17/h2-6,8-11,15H,7,12-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyXVWWDOSSHVXHFH-UHFFFAOYSA-N
XLogP4.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]furan-2-carboxamide
CID 39017008
benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate
CID 22170600
2-(2-methoxyethylamino)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119711421
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)butanamide;hydrochloride
CID 119713306
4-amino-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 82033947
benzyl N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]carbamate
CID 7530972
2-[6-(phenylmethoxycarbamoylamino)hexanoylamino]-1,3-thiazole-4-carboxamide
CID 173156105
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
4-(2,6-dimethylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 108769761
tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate
CID 8927471
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19194885

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate (CID 60510936) is benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate is Cc1ccccc1-c1csc(NC(=O)CCCNC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The InChIKey is XVWWDOSSHVXHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-16-8-5-6-11-18(16)19-15-29-21(24-19)25-20(26)12-7-13-23-22(27)28-14-17-9-3-2-4-10-17/h2-6,8-11,15H,7,12-14H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 409.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 60510936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).