trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C22H26N6O2S — CID 70276830

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIInChI=1S/C22H26N6O2S/c23-14-22(7-8-22)26-18(29)15-4-1-2-5-16(15)20(30)27-10-12-28(13-11-27)21-25-17-6-3-9-24-19(17)31-21/h3,6,9,15-16H,1-2,4-5,7-8,10-13H2,(H,26,29)/t15-,16-/m1/s1
InChIKeyWIKIUJMLESFHCO-HZPDHXFCSA-N
MW438.56 g/mol
LogP2.32
Rot. Bonds4

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 70276830) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID70276830
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIInChI=1S/C22H26N6O2S/c23-14-22(7-8-22)26-18(29)15-4-1-2-5-16(15)20(30)27-10-12-28(13-11-27)21-25-17-6-3-9-24-19(17)31-21/h3,6,9,15-16H,1-2,4-5,7-8,10-13H2,(H,26,29)/t15-,16-/m1/s1
InChIKeyWIKIUJMLESFHCO-HZPDHXFCSA-N
XLogP2.32
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide 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 trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 70276830) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is WIKIUJMLESFHCO-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26N6O2S/c23-14-22(7-8-22)26-18(29)15-4-1-2-5-16(15)20(30)27-10-12-28(13-11-27)21-25-17-6-3-9-24-19(17)31-21/h3,6,9,15-16H,1-2,4-5,7-8,10-13H2,(H,26,29)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 438.56 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70276830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).