propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate

C22H30N4O2S2 — CID 167263069

IUPACpropan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate
SMILESCNC12CC1(c1ncc(-c3ccc(NC(=O)OC(C)C)cc3SNC(C)(C)C)s1)C2
InChIInChI=1S/C22H30N4O2S2/c1-13(2)28-19(27)25-14-7-8-15(16(9-14)30-26-20(3,4)5)17-10-24-18(29-17)21-11-22(21,12-21)23-6/h7-10,13,23,26H,11-12H2,1-6H3,(H,25,27)
InChIKeyITMXLZWFRRJRNI-UHFFFAOYSA-N
MW446.64 g/mol
LogP5.17
Rot. Bonds7

About propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate

propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 167263069) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate
PubChem CID167263069
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Namepropan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate
SMILESCNC12CC1(c1ncc(-c3ccc(NC(=O)OC(C)C)cc3SNC(C)(C)C)s1)C2
InChIInChI=1S/C22H30N4O2S2/c1-13(2)28-19(27)25-14-7-8-15(16(9-14)30-26-20(3,4)5)17-10-24-18(29-17)21-11-22(21,12-21)23-6/h7-10,13,23,26H,11-12H2,1-6H3,(H,25,27)
InChIKeyITMXLZWFRRJRNI-UHFFFAOYSA-N
XLogP5.17
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]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 propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 167263069) is propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate is CNC12CC1(c1ncc(-c3ccc(NC(=O)OC(C)C)cc3SNC(C)(C)C)s1)C2.
What is the InChIKey of propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The InChIKey is ITMXLZWFRRJRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-13(2)28-19(27)25-14-7-8-15(16(9-14)30-26-20(3,4)5)17-10-24-18(29-17)21-11-22(21,12-21)23-6/h7-10,13,23,26H,11-12H2,1-6H3,(H,25,27).
What are the key properties of propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate?
propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 446.64 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-(tert-butylamino)sulfanyl-4-[2-[3-(methylamino)-1-bicyclo[1.1.0]butanyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 167263069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).