N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide

C16H23N3O2S — CID 124887115

IUPACN-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(N[C@@H]1CC[S@@](=O)C1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H23N3O2S/c20-16(17-14-7-12-22(21)13-14)19-9-4-8-18(10-11-19)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H,17,20)/t14-,22-/m1/s1
InChIKeyKBOGTPJKKFCAIN-JLCFBVMHSA-N
MW321.45 g/mol
LogP1.43
Rot. Bonds2

About N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide

N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 124887115) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide
PubChem CID124887115
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(N[C@@H]1CC[S@@](=O)C1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H23N3O2S/c20-16(17-14-7-12-22(21)13-14)19-9-4-8-18(10-11-19)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H,17,20)/t14-,22-/m1/s1
InChIKeyKBOGTPJKKFCAIN-JLCFBVMHSA-N
XLogP1.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide (CID 124887115) is N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide is O=C(N[C@@H]1CC[S@@](=O)C1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is KBOGTPJKKFCAIN-JLCFBVMHSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-16(17-14-7-12-22(21)13-14)19-9-4-8-18(10-11-19)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H,17,20)/t14-,22-/m1/s1.
What are the key properties of N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide?
N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-1-oxothiolan-3-yl]-4-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124887115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).