N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

C25H33N5O3 — CID 143085580

IUPACN-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCCCN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C25H33N5O3/c31-23-21(8-4-5-13-29(23)16-18-9-10-18)26-24(32)28-14-11-20(12-15-28)30-17-22(27-25(30)33)19-6-2-1-3-7-19/h1-3,6-7,17-18,20-21H,4-5,8-16H2,(H,26,32)(H,27,33)/t21-/m0/s1
InChIKeyUGUIVAOFTFDVDJ-NRFANRHFSA-N
MW451.57 g/mol
LogP2.98
Rot. Bonds5

About N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide

N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (PubChem CID 143085580) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
PubChem CID143085580
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H]1CCCCN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C25H33N5O3/c31-23-21(8-4-5-13-29(23)16-18-9-10-18)26-24(32)28-14-11-20(12-15-28)30-17-22(27-25(30)33)19-6-2-1-3-7-19/h1-3,6-7,17-18,20-21H,4-5,8-16H2,(H,26,32)(H,27,33)/t21-/m0/s1
InChIKeyUGUIVAOFTFDVDJ-NRFANRHFSA-N
XLogP2.98
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide (CID 143085580) is N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is O=C(N[C@H]1CCCCN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.
What is the InChIKey of N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
The InChIKey is UGUIVAOFTFDVDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-23-21(8-4-5-13-29(23)16-18-9-10-18)26-24(32)28-14-11-20(12-15-28)30-17-22(27-25(30)33)19-6-2-1-3-7-19/h1-3,6-7,17-18,20-21H,4-5,8-16H2,(H,26,32)(H,27,33)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide?
N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 143085580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).