tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate

C19H27BrFN7O3S — CID 86680024

IUPACtert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate
SMILESCn1ncc(NC(=O)c2nc(Br)sc2N)c1N1CCC(F)C(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27BrFN7O3S/c1-19(2,3)31-18(30)25-11-6-8-28(7-5-10(11)21)16-12(9-23-27(16)4)24-15(29)13-14(22)32-17(20)26-13/h9-11H,5-8,22H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyQUQFVOJDZYPXPT-UHFFFAOYSA-N
MW532.44 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate

tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate (PubChem CID 86680024) has the molecular formula C19H27BrFN7O3S and a molecular weight of 532.44 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate
PubChem CID86680024
Molecular FormulaC19H27BrFN7O3S
Molecular Weight532.44 g/mol
Exact Mass531.11
IUPAC Nametert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate
SMILESCn1ncc(NC(=O)c2nc(Br)sc2N)c1N1CCC(F)C(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27BrFN7O3S/c1-19(2,3)31-18(30)25-11-6-8-28(7-5-10(11)21)16-12(9-23-27(16)4)24-15(29)13-14(22)32-17(20)26-13/h9-11H,5-8,22H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyQUQFVOJDZYPXPT-UHFFFAOYSA-N
XLogP3.31
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-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-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate (CID 86680024) is tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate is Cn1ncc(NC(=O)c2nc(Br)sc2N)c1N1CCC(F)C(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate?
The InChIKey is QUQFVOJDZYPXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrFN7O3S/c1-19(2,3)31-18(30)25-11-6-8-28(7-5-10(11)21)16-12(9-23-27(16)4)24-15(29)13-14(22)32-17(20)26-13/h9-11H,5-8,22H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate?
tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate has a molecular weight of 532.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(5-amino-2-bromo-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-5-fluoroazepan-4-yl]carbamate is sourced from PubChem (CID 86680024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).