N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide

C20H35N5O2 — CID 95893694

IUPACN-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide
SMILESCC(C)n1ccnc1CN1CCC[C@@](O)(CNC(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H35N5O2/c1-17(2)25-14-9-21-18(25)15-23-10-6-7-20(27,8-13-23)16-22-19(26)24-11-4-3-5-12-24/h9,14,17,27H,3-8,10-13,15-16H2,1-2H3,(H,22,26)/t20-/m0/s1
InChIKeySXBNJCVDRTUIDU-FQEVSTJZSA-N
MW377.53 g/mol
LogP2.38
Rot. Bonds5

About N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide

N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide (PubChem CID 95893694) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide
PubChem CID95893694
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC NameN-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide
SMILESCC(C)n1ccnc1CN1CCC[C@@](O)(CNC(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H35N5O2/c1-17(2)25-14-9-21-18(25)15-23-10-6-7-20(27,8-13-23)16-22-19(26)24-11-4-3-5-12-24/h9,14,17,27H,3-8,10-13,15-16H2,1-2H3,(H,22,26)/t20-/m0/s1
InChIKeySXBNJCVDRTUIDU-FQEVSTJZSA-N
XLogP2.38
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide (CID 95893694) is N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide is CC(C)n1ccnc1CN1CCC[C@@](O)(CNC(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide?
The InChIKey is SXBNJCVDRTUIDU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-17(2)25-14-9-21-18(25)15-23-10-6-7-20(27,8-13-23)16-22-19(26)24-11-4-3-5-12-24/h9,14,17,27H,3-8,10-13,15-16H2,1-2H3,(H,22,26)/t20-/m0/s1.
What are the key properties of N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide?
N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]azepan-4-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 95893694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).