trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C25H31N5O3 — CID 71460733

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCc1noc2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
InChIInChI=1S/C25H31N5O3/c1-16-14-29(18-7-8-19-17(2)28-33-22(19)13-18)11-12-30(16)24(32)21-6-4-3-5-20(21)23(31)27-25(15-26)9-10-25/h7-8,13,16,20-21H,3-6,9-12,14H2,1-2H3,(H,27,31)/t16-,20-,21-/m1/s1
InChIKeyMVLVSSYWLGSAFE-MAODMQOUSA-N
MW449.56 g/mol
LogP3.15
Rot. Bonds4

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 71460733) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID71460733
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCc1noc2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
InChIInChI=1S/C25H31N5O3/c1-16-14-29(18-7-8-19-17(2)28-33-22(19)13-18)11-12-30(16)24(32)21-6-4-3-5-20(21)23(31)27-25(15-26)9-10-25/h7-8,13,16,20-21H,3-6,9-12,14H2,1-2H3,(H,27,31)/t16-,20-,21-/m1/s1
InChIKeyMVLVSSYWLGSAFE-MAODMQOUSA-N
XLogP3.15
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

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N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]acetamide;(E)-but-2-enedioic acid
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CID 57555503

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 71460733) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is Cc1noc2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is MVLVSSYWLGSAFE-MAODMQOUSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-14-29(18-7-8-19-17(2)28-33-22(19)13-18)11-12-30(16)24(32)21-6-4-3-5-20(21)23(31)27-25(15-26)9-10-25/h7-8,13,16,20-21H,3-6,9-12,14H2,1-2H3,(H,27,31)/t16-,20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.15, 4 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-[(2R)-2-methyl-4-(3-methyl-1,2-benzoxazol-6-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71460733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).