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

C23H33N5O2S — CID 70693115

IUPACtrans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)c1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIInChI=1S/C23H33N5O2S/c1-22(2,3)18-14-31-21(25-18)28-12-10-27(11-13-28)20(30)17-7-5-4-6-16(17)19(29)26-23(15-24)8-9-23/h14,16-17H,4-13H2,1-3H3,(H,26,29)/t16-,17-/m1/s1
InChIKeyJRNCUKITPWCDPD-IAGOWNOFSA-N
MW443.62 g/mol
LogP3.07
Rot. Bonds4

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

trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide (PubChem CID 70693115) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
PubChem CID70693115
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Nametrans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)c1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIInChI=1S/C23H33N5O2S/c1-22(2,3)18-14-31-21(25-18)28-12-10-27(11-13-28)20(30)17-7-5-4-6-16(17)19(29)26-23(15-24)8-9-23/h14,16-17H,4-13H2,1-3H3,(H,26,29)/t16-,17-/m1/s1
InChIKeyJRNCUKITPWCDPD-IAGOWNOFSA-N
XLogP3.07
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide (CID 70693115) is trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide is CC(C)(C)c1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1.
What is the InChIKey of trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The InChIKey is JRNCUKITPWCDPD-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-22(2,3)18-14-31-21(25-18)28-12-10-27(11-13-28)20(30)17-7-5-4-6-16(17)19(29)26-23(15-24)8-9-23/h14,16-17H,4-13H2,1-3H3,(H,26,29)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide has a molecular weight of 443.62 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 70693115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).