N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

C20H33N5O2 — CID 126426454

IUPACN-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCN1CCC[C@H](CO)C1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H33N5O2/c26-17-18-5-3-9-23(15-18)12-8-22-20(27)25-11-4-10-24(13-14-25)16-19-6-1-2-7-21-19/h1-2,6-7,18,26H,3-5,8-17H2,(H,22,27)/t18-/m0/s1
InChIKeyMIVDOOGOYPOBGV-SFHVURJKSA-N
MW375.52 g/mol
LogP1.00
Rot. Bonds6

About N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 126426454) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID126426454
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC NameN-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCN1CCC[C@H](CO)C1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H33N5O2/c26-17-18-5-3-9-23(15-18)12-8-22-20(27)25-11-4-10-24(13-14-25)16-19-6-1-2-7-21-19/h1-2,6-7,18,26H,3-5,8-17H2,(H,22,27)/t18-/m0/s1
InChIKeyMIVDOOGOYPOBGV-SFHVURJKSA-N
XLogP1.00
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol;hydrochloride
CID 167311617
N-[2-[(2S)-oxolan-2-yl]ethyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99708470
N-[3-[(2R)-oxan-2-yl]propyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99715154
3-ethyl-N-(2-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 86999163
N-[3-(dimethylamino)propyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113106252
N-(3,4-dichlorophenyl)-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11698340
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyphenyl]methanone
CID 42522784
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895
4-(2-hydroxyethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperazine-1-carboxamide
CID 121495919
1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 95201612
2-oxo-N-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]butanamide
CID 95227434
4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 56793069

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 126426454) is N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide is O=C(NCCN1CCC[C@H](CO)C1)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MIVDOOGOYPOBGV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N5O2/c26-17-18-5-3-9-23(15-18)12-8-22-20(27)25-11-4-10-24(13-14-25)16-19-6-1-2-7-21-19/h1-2,6-7,18,26H,3-5,8-17H2,(H,22,27)/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide?
N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126426454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).