[4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate

C24H33N5O5S — CID 91616439

IUPAC[4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate
SMILESCC(=O)Nc1nc(CCc2ccc(OC(=O)NC(C)(C)C)cc2)c(C(=O)NCCC(=O)N(C)C)s1
InChIInChI=1S/C24H33N5O5S/c1-15(30)26-22-27-18(20(35-22)21(32)25-14-13-19(31)29(5)6)12-9-16-7-10-17(11-8-16)34-23(33)28-24(2,3)4/h7-8,10-11H,9,12-14H2,1-6H3,(H,25,32)(H,28,33)(H,26,27,30)
InChIKeyXXVHFRSCUYLKDZ-UHFFFAOYSA-N
MW503.63 g/mol
LogP2.98
Rot. Bonds9

About [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate

[4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate (PubChem CID 91616439) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate
PubChem CID91616439
Molecular FormulaC24H33N5O5S
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Name[4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate
SMILESCC(=O)Nc1nc(CCc2ccc(OC(=O)NC(C)(C)C)cc2)c(C(=O)NCCC(=O)N(C)C)s1
InChIInChI=1S/C24H33N5O5S/c1-15(30)26-22-27-18(20(35-22)21(32)25-14-13-19(31)29(5)6)12-9-16-7-10-17(11-8-16)34-23(33)28-24(2,3)4/h7-8,10-11H,9,12-14H2,1-6H3,(H,25,32)(H,28,33)(H,26,27,30)
InChIKeyXXVHFRSCUYLKDZ-UHFFFAOYSA-N
XLogP2.98
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[[4-[2-[2-acetamido-5-[[3-[benzyl(methyl)amino]-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
CID 87759902
[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87759966
tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate
CID 90800307
[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86616189
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86608469
[1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
CID 91232472
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide
CID 142927520
[2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid
CID 87990625
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
CID 91172269

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate?
The IUPAC name of [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate (CID 91616439) is [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate is CC(=O)Nc1nc(CCc2ccc(OC(=O)NC(C)(C)C)cc2)c(C(=O)NCCC(=O)N(C)C)s1.
What is the InChIKey of [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate?
The InChIKey is XXVHFRSCUYLKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-15(30)26-22-27-18(20(35-22)21(32)25-14-13-19(31)29(5)6)12-9-16-7-10-17(11-8-16)34-23(33)28-24(2,3)4/h7-8,10-11H,9,12-14H2,1-6H3,(H,25,32)(H,28,33)(H,26,27,30).
What are the key properties of [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate?
[4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate has a molecular weight of 503.63 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-acetamido-5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 91616439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).