[4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid

C17H22N4O4S — CID 150807260

IUPAC[4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N(CCc1csc(NC(=O)O)n1)c1ccc(N)cc1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(24)21(13-6-4-11(18)5-7-13)9-8-12-10-26-14(19-12)20-15(22)23/h4-7,10H,8-9,18H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyKHDBWZGNZFJOTO-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.80
Rot. Bonds5

About [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid

[4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid (PubChem CID 150807260) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid
PubChem CID150807260
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name[4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N(CCc1csc(NC(=O)O)n1)c1ccc(N)cc1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(24)21(13-6-4-11(18)5-7-13)9-8-12-10-26-14(19-12)20-15(22)23/h4-7,10H,8-9,18H2,1-3H3,(H,19,20)(H,22,23)
InChIKeyKHDBWZGNZFJOTO-UHFFFAOYSA-N
XLogP3.80
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamate
CID 87999423
tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate
CID 87522165
tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid
CID 87999519
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
[4-(methoxymethyl)-1,3-thiazol-2-yl]carbamic acid
CID 87285914
[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamic acid
CID 87112196
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962
[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 87182918
tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87182917
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
CID 68628570
tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87182660

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid (CID 150807260) is [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)OC(=O)N(CCc1csc(NC(=O)O)n1)c1ccc(N)cc1.
What is the InChIKey of [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is KHDBWZGNZFJOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-17(2,3)25-16(24)21(13-6-4-11(18)5-7-13)9-8-12-10-26-14(19-12)20-15(22)23/h4-7,10H,8-9,18H2,1-3H3,(H,19,20)(H,22,23).
What are the key properties of [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid?
[4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 378.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 150807260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).