N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide

C28H41N5O3S — CID 122668144

IUPACN-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)C1Oc2ccsc2O1
InChIInChI=1S/C28H41N5O3S/c1-17(2)25-31-30-18(3)33(25)22-15-20-9-10-21(16-22)32(20)13-11-23(27-35-24-12-14-37-28(24)36-27)29-26(34)19-7-5-4-6-8-19/h12,14,17,19-23,27H,4-11,13,15-16H2,1-3H3,(H,29,34)/t20?,21?,22?,23-,27?/m0/s1
InChIKeyPEQPWQOYKXQQIC-QKNOUNDKSA-N
MW527.74 g/mol
LogP5.19
Rot. Bonds8

About N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide

N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide (PubChem CID 122668144) has the molecular formula C28H41N5O3S and a molecular weight of 527.74 g/mol. Its IUPAC name is N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide
PubChem CID122668144
Molecular FormulaC28H41N5O3S
Molecular Weight527.74 g/mol
Exact Mass527.29
IUPAC NameN-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)C1Oc2ccsc2O1
InChIInChI=1S/C28H41N5O3S/c1-17(2)25-31-30-18(3)33(25)22-15-20-9-10-21(16-22)32(20)13-11-23(27-35-24-12-14-37-28(24)36-27)29-26(34)19-7-5-4-6-8-19/h12,14,17,19-23,27H,4-11,13,15-16H2,1-3H3,(H,29,34)/t20?,21?,22?,23-,27?/m0/s1
InChIKeyPEQPWQOYKXQQIC-QKNOUNDKSA-N
XLogP5.19
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide 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 N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide (CID 122668144) is N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCCCC1)C1Oc2ccsc2O1.
What is the InChIKey of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide?
The InChIKey is PEQPWQOYKXQQIC-QKNOUNDKSA-N. The full InChI is InChI=1S/C28H41N5O3S/c1-17(2)25-31-30-18(3)33(25)22-15-20-9-10-21(16-22)32(20)13-11-23(27-35-24-12-14-37-28(24)36-27)29-26(34)19-7-5-4-6-8-19/h12,14,17,19-23,27H,4-11,13,15-16H2,1-3H3,(H,29,34)/t20?,21?,22?,23-,27?/m0/s1.
What are the key properties of N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide?
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide has a molecular weight of 527.74 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thieno[2,3-d][1,3]dioxol-2-ylpropyl]cyclohexanecarboxamide is sourced from PubChem (CID 122668144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).