tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate

C16H20N4O3S — CID 53397291

IUPACtert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)NCc2cccc(N)c2)cs1
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)23-15(22)20-14-19-12(9-24-14)13(21)18-8-10-5-4-6-11(17)7-10/h4-7,9H,8,17H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyOILRMRYWTRSKSQ-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 53397291) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID53397291
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nametert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)NCc2cccc(N)c2)cs1
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)23-15(22)20-14-19-12(9-24-14)13(21)18-8-10-5-4-6-11(17)7-10/h4-7,9H,8,17H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyOILRMRYWTRSKSQ-UHFFFAOYSA-N
XLogP3.00
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 90506242
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 135388936
2-(aminomethyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66378027
N-benzyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555626
3-(3-aminophenyl)-N-(4-tert-butyl-1,3-thiazol-2-yl)propanamide
CID 80695377
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate (CID 53397291) is tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(C(=O)NCc2cccc(N)c2)cs1.
What is the InChIKey of tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is OILRMRYWTRSKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-16(2,3)23-15(22)20-14-19-12(9-24-14)13(21)18-8-10-5-4-6-11(17)7-10/h4-7,9H,8,17H2,1-3H3,(H,18,21)(H,19,20,22).
What are the key properties of tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 348.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 53397291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).