N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide

C29H29N5O2 — CID 41071988

IUPACN-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1
InChIInChI=1S/C29H29N5O2/c35-28(22-13-6-2-7-14-22)31-25(19-21-11-4-1-5-12-21)29(36)30-24-16-10-15-23(20-24)27-33-32-26-17-8-3-9-18-34(26)27/h1-2,4-7,10-16,20,25H,3,8-9,17-19H2,(H,30,36)(H,31,35)/t25-/m0/s1
InChIKeyPTYCXYJYNXMQBV-VWLOTQADSA-N
MW479.58 g/mol
LogP4.65
Rot. Bonds7

About N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide

N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide (PubChem CID 41071988) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
PubChem CID41071988
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC NameN-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1
InChIInChI=1S/C29H29N5O2/c35-28(22-13-6-2-7-14-22)31-25(19-21-11-4-1-5-12-21)29(36)30-24-16-10-15-23(20-24)27-33-32-26-17-8-3-9-18-34(26)27/h1-2,4-7,10-16,20,25H,3,8-9,17-19H2,(H,30,36)(H,31,35)/t25-/m0/s1
InChIKeyPTYCXYJYNXMQBV-VWLOTQADSA-N
XLogP4.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 4847387
N-[1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 18273350
2-(carbamoylamino)-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 24636880
N-[(2S)-1-oxo-3-phenyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]furan-2-carboxamide
CID 41323173
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
N-[(2R)-4-methylsulfanyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]butan-2-yl]furan-2-carboxamide
CID 26554932
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2-(diethylamino)-2-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 56538244
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 9344246

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide (CID 41071988) is N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide?
The InChIKey is PTYCXYJYNXMQBV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N5O2/c35-28(22-13-6-2-7-14-22)31-25(19-21-11-4-1-5-12-21)29(36)30-24-16-10-15-23(20-24)27-33-32-26-17-8-3-9-18-34(26)27/h1-2,4-7,10-16,20,25H,3,8-9,17-19H2,(H,30,36)(H,31,35)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide?
N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-3-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide is sourced from PubChem (CID 41071988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).