benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate

C21H22N6O3S — CID 146024157

IUPACbenzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate
SMILESCc1cc(C)nc(Nc2nc(C(=O)N3CC(NC(=O)OCc4ccccc4)C3)cs2)n1
InChIInChI=1S/C21H22N6O3S/c1-13-8-14(2)23-19(22-13)26-20-25-17(12-31-20)18(28)27-9-16(10-27)24-21(29)30-11-15-6-4-3-5-7-15/h3-8,12,16H,9-11H2,1-2H3,(H,24,29)(H,22,23,25,26)
InChIKeySZIJDTZUCKRRIP-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.04
Rot. Bonds6

About benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate

benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate (PubChem CID 146024157) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate
PubChem CID146024157
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Namebenzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate
SMILESCc1cc(C)nc(Nc2nc(C(=O)N3CC(NC(=O)OCc4ccccc4)C3)cs2)n1
InChIInChI=1S/C21H22N6O3S/c1-13-8-14(2)23-19(22-13)26-20-25-17(12-31-20)18(28)27-9-16(10-27)24-21(29)30-11-15-6-4-3-5-7-15/h3-8,12,16H,9-11H2,1-2H3,(H,24,29)(H,22,23,25,26)
InChIKeySZIJDTZUCKRRIP-UHFFFAOYSA-N
XLogP3.04
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]carbamate
CID 74240582
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
benzyl N-[1-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]azetidin-3-yl]carbamate
CID 146024142
benzyl N-[1-(quinoxaline-6-carbonyl)azetidin-3-yl]carbamate
CID 146024090
benzyl N-[1-[2-(4-fluorophenyl)sulfanylacetyl]azetidin-3-yl]carbamate
CID 146024085
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]carbamate
CID 146024159
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 90506242
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-[1-(5-methyl-2-pyridinyl)azetidin-3-yl]carbamate
CID 139373881
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
benzyl N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]carbamate
CID 124505476

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate (CID 146024157) is benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate is Cc1cc(C)nc(Nc2nc(C(=O)N3CC(NC(=O)OCc4ccccc4)C3)cs2)n1.
What is the InChIKey of benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate?
The InChIKey is SZIJDTZUCKRRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13-8-14(2)23-19(22-13)26-20-25-17(12-31-20)18(28)27-9-16(10-27)24-21(29)30-11-15-6-4-3-5-7-15/h3-8,12,16H,9-11H2,1-2H3,(H,24,29)(H,22,23,25,26).
What are the key properties of benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate?
benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate has a molecular weight of 438.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carbonyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 146024157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).