benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate

C18H23N3O3S — CID 22170600

IUPACbenzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate
SMILESCC(C)c1cnc(NC(=O)CCCNC(=O)OCc2ccccc2)s1
InChIInChI=1S/C18H23N3O3S/c1-13(2)15-11-20-17(25-15)21-16(22)9-6-10-19-18(23)24-12-14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyOIFMOBGGTYCAHN-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.91
Rot. Bonds8

About benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate

benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate (PubChem CID 22170600) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate
PubChem CID22170600
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namebenzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate
SMILESCC(C)c1cnc(NC(=O)CCCNC(=O)OCc2ccccc2)s1
InChIInChI=1S/C18H23N3O3S/c1-13(2)15-11-20-17(25-15)21-16(22)9-6-10-19-18(23)24-12-14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyOIFMOBGGTYCAHN-UHFFFAOYSA-N
XLogP3.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.91
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

5-oxo-5-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 87954674
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-[4-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
CID 60510936
4-ethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 71999021
benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate
CID 55872499
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate
CID 56520901
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 90873021
benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
CID 56522555
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate (CID 22170600) is benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate is CC(C)c1cnc(NC(=O)CCCNC(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate?
The InChIKey is OIFMOBGGTYCAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13(2)15-11-20-17(25-15)21-16(22)9-6-10-19-18(23)24-12-14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate?
benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate has a molecular weight of 361.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate is sourced from PubChem (CID 22170600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).