2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide

C26H42N6O — CID 126585468

IUPAC2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide
SMILESCCCCC(C)C(=O)N[C@@H](CCN1CCC(n2c(C)nnc2C(C)C)CC1)c1cccnc1
InChIInChI=1S/C26H42N6O/c1-6-7-9-20(4)26(33)28-24(22-10-8-14-27-18-22)13-17-31-15-11-23(12-16-31)32-21(5)29-30-25(32)19(2)3/h8,10,14,18-20,23-24H,6-7,9,11-13,15-17H2,1-5H3,(H,28,33)/t20?,24-/m0/s1
InChIKeyCDGNQAXHXYYWOL-JWIMYKKASA-N
MW454.66 g/mol
LogP4.82
Rot. Bonds11

About 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide

2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide (PubChem CID 126585468) has the molecular formula C26H42N6O and a molecular weight of 454.66 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide
PubChem CID126585468
Molecular FormulaC26H42N6O
Molecular Weight454.66 g/mol
Exact Mass454.34
IUPAC Name2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide
SMILESCCCCC(C)C(=O)N[C@@H](CCN1CCC(n2c(C)nnc2C(C)C)CC1)c1cccnc1
InChIInChI=1S/C26H42N6O/c1-6-7-9-20(4)26(33)28-24(22-10-8-14-27-18-22)13-17-31-15-11-23(12-16-31)32-21(5)29-30-25(32)19(2)3/h8,10,14,18-20,23-24H,6-7,9,11-13,15-17H2,1-5H3,(H,28,33)/t20?,24-/m0/s1
InChIKeyCDGNQAXHXYYWOL-JWIMYKKASA-N
XLogP4.82
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide?
The IUPAC name of 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide (CID 126585468) is 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide.
What is the SMILES notation for 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide?
The canonical SMILES for 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide is CCCCC(C)C(=O)N[C@@H](CCN1CCC(n2c(C)nnc2C(C)C)CC1)c1cccnc1.
What is the InChIKey of 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide?
The InChIKey is CDGNQAXHXYYWOL-JWIMYKKASA-N. The full InChI is InChI=1S/C26H42N6O/c1-6-7-9-20(4)26(33)28-24(22-10-8-14-27-18-22)13-17-31-15-11-23(12-16-31)32-21(5)29-30-25(32)19(2)3/h8,10,14,18-20,23-24H,6-7,9,11-13,15-17H2,1-5H3,(H,28,33)/t20?,24-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide?
2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide has a molecular weight of 454.66 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]hexanamide is sourced from PubChem (CID 126585468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).