tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate

C24H38N6O2 — CID 143350129

IUPACtert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate
SMILESCc1nnc(C(C)C)n1N1CCN(CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C24H38N6O2/c1-18(2)22-27-26-19(3)30(22)29-16-14-28(15-17-29)13-12-21(20-10-8-7-9-11-20)25-23(31)32-24(4,5)6/h7-11,18,21H,12-17H2,1-6H3,(H,25,31)/t21-/m0/s1
InChIKeyQSNQWZIIZUEPTO-NRFANRHFSA-N
MW442.61 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate

tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate (PubChem CID 143350129) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate
PubChem CID143350129
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Nametert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate
SMILESCc1nnc(C(C)C)n1N1CCN(CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C24H38N6O2/c1-18(2)22-27-26-19(3)30(22)29-16-14-28(15-17-29)13-12-21(20-10-8-7-9-11-20)25-23(31)32-24(4,5)6/h7-11,18,21H,12-17H2,1-6H3,(H,25,31)/t21-/m0/s1
InChIKeyQSNQWZIIZUEPTO-NRFANRHFSA-N
XLogP3.62
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]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-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate (CID 143350129) is tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate is Cc1nnc(C(C)C)n1N1CCN(CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate?
The InChIKey is QSNQWZIIZUEPTO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-18(2)22-27-26-19(3)30(22)29-16-14-28(15-17-29)13-12-21(20-10-8-7-9-11-20)25-23(31)32-24(4,5)6/h7-11,18,21H,12-17H2,1-6H3,(H,25,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate?
tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate has a molecular weight of 442.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperazin-1-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 143350129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).