N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide

C26H40N6O2 — CID 44565035

IUPACN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)N2CCOCC2)c2ccccc2)CC1
InChIInChI=1S/C26H40N6O2/c1-19(2)25-29-28-21(4)32(25)23-10-12-30(13-11-23)20(3)18-24(22-8-6-5-7-9-22)27-26(33)31-14-16-34-17-15-31/h5-9,19-20,23-24H,10-18H2,1-4H3,(H,27,33)/t20?,24-/m0/s1
InChIKeyPUGPDYKKGKTOQZ-JWIMYKKASA-N
MW468.65 g/mol
LogP3.91
Rot. Bonds7

About N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide

N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide (PubChem CID 44565035) has the molecular formula C26H40N6O2 and a molecular weight of 468.65 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide
PubChem CID44565035
Molecular FormulaC26H40N6O2
Molecular Weight468.65 g/mol
Exact Mass468.32
IUPAC NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)N2CCOCC2)c2ccccc2)CC1
InChIInChI=1S/C26H40N6O2/c1-19(2)25-29-28-21(4)32(25)23-10-12-30(13-11-23)20(3)18-24(22-8-6-5-7-9-22)27-26(33)31-14-16-34-17-15-31/h5-9,19-20,23-24H,10-18H2,1-4H3,(H,27,33)/t20?,24-/m0/s1
InChIKeyPUGPDYKKGKTOQZ-JWIMYKKASA-N
XLogP3.91
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide (CID 44565035) is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)N2CCOCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide?
The InChIKey is PUGPDYKKGKTOQZ-JWIMYKKASA-N. The full InChI is InChI=1S/C26H40N6O2/c1-19(2)25-29-28-21(4)32(25)23-10-12-30(13-11-23)20(3)18-24(22-8-6-5-7-9-22)27-26(33)31-14-16-34-17-15-31/h5-9,19-20,23-24H,10-18H2,1-4H3,(H,27,33)/t20?,24-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide?
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide has a molecular weight of 468.65 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]morpholine-4-carboxamide is sourced from PubChem (CID 44565035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).