trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C21H29N5O2S — CID 70686820

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCCc1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIInChI=1S/C21H29N5O2S/c1-2-15-13-29-20(23-15)26-11-9-25(10-12-26)19(28)17-6-4-3-5-16(17)18(27)24-21(14-22)7-8-21/h13,16-17H,2-12H2,1H3,(H,24,27)/t16-,17-/m1/s1
InChIKeyLABRGLYROLKYDZ-IAGOWNOFSA-N
MW415.56 g/mol
LogP2.33
Rot. Bonds5

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 70686820) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID70686820
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCCc1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIInChI=1S/C21H29N5O2S/c1-2-15-13-29-20(23-15)26-11-9-25(10-12-26)19(28)17-6-4-3-5-16(17)18(27)24-21(14-22)7-8-21/h13,16-17H,2-12H2,1H3,(H,24,27)/t16-,17-/m1/s1
InChIKeyLABRGLYROLKYDZ-IAGOWNOFSA-N
XLogP2.33
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 70686820) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is CCc1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is LABRGLYROLKYDZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-2-15-13-29-20(23-15)26-11-9-25(10-12-26)19(28)17-6-4-3-5-16(17)18(27)24-21(14-22)7-8-21/h13,16-17H,2-12H2,1H3,(H,24,27)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-ethyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70686820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).