N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide

C21H35N5O2 — CID 91921070

IUPACN-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCc1nc([C@H]2CCN(CC3CCCCC3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1
InChIInChI=1S/C21H35N5O2/c1-15-22-20(25-24-15)18-7-10-26(13-16-5-3-2-4-6-16)14-19(18)23-21(27)17-8-11-28-12-9-17/h16-19H,2-14H2,1H3,(H,23,27)(H,22,24,25)/t18-,19+/m0/s1
InChIKeyBRXDGFUUZCEAIO-RBUKOAKNSA-N
MW389.54 g/mol
LogP2.39
Rot. Bonds5

About N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide

N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (PubChem CID 91921070) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
PubChem CID91921070
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCc1nc([C@H]2CCN(CC3CCCCC3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1
InChIInChI=1S/C21H35N5O2/c1-15-22-20(25-24-15)18-7-10-26(13-16-5-3-2-4-6-16)14-19(18)23-21(27)17-8-11-28-12-9-17/h16-19H,2-14H2,1H3,(H,23,27)(H,22,24,25)/t18-,19+/m0/s1
InChIKeyBRXDGFUUZCEAIO-RBUKOAKNSA-N
XLogP2.39
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (CID 91921070) is N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is Cc1nc([C@H]2CCN(CC3CCCCC3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1.
What is the InChIKey of N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The InChIKey is BRXDGFUUZCEAIO-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-15-22-20(25-24-15)18-7-10-26(13-16-5-3-2-4-6-16)14-19(18)23-21(27)17-8-11-28-12-9-17/h16-19H,2-14H2,1H3,(H,23,27)(H,22,24,25)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 91921070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).