tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate

C18H22N8O3S — CID 121272894

IUPACtert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
SMILESCn1nnnc1N(C(=O)NCc1csc(NC(=O)OC(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C18H22N8O3S/c1-18(2,3)29-17(28)21-14-20-12(11-30-14)10-19-16(27)26(13-8-6-5-7-9-13)15-22-23-24-25(15)4/h5-9,11H,10H2,1-4H3,(H,19,27)(H,20,21,28)
InChIKeyRGCQROXUNBFILN-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 121272894) has the molecular formula C18H22N8O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID121272894
Molecular FormulaC18H22N8O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Nametert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
SMILESCn1nnnc1N(C(=O)NCc1csc(NC(=O)OC(C)(C)C)n1)c1ccccc1
InChIInChI=1S/C18H22N8O3S/c1-18(2,3)29-17(28)21-14-20-12(11-30-14)10-19-16(27)26(13-8-6-5-7-9-13)15-22-23-24-25(15)4/h5-9,11H,10H2,1-4H3,(H,19,27)(H,20,21,28)
InChIKeyRGCQROXUNBFILN-UHFFFAOYSA-N
XLogP3.06
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate (CID 121272894) is tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate is Cn1nnnc1N(C(=O)NCc1csc(NC(=O)OC(C)(C)C)n1)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is RGCQROXUNBFILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O3S/c1-18(2,3)29-17(28)21-14-20-12(11-30-14)10-19-16(27)26(13-8-6-5-7-9-13)15-22-23-24-25(15)4/h5-9,11H,10H2,1-4H3,(H,19,27)(H,20,21,28).
What are the key properties of tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 430.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 121272894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).