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

C27H27N5O3 — CID 41323173

IUPACN-[(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
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccco1
InChIInChI=1S/C27H27N5O3/c33-26(22(18-19-8-3-1-4-9-19)29-27(34)23-10-7-17-35-23)28-21-14-12-20(13-15-21)25-31-30-24-11-5-2-6-16-32(24)25/h1,3-4,7-10,12-15,17,22H,2,5-6,11,16,18H2,(H,28,33)(H,29,34)/t22-/m0/s1
InChIKeyDGHNXTNDALCTSA-QFIPXVFZSA-N
MW469.55 g/mol
LogP4.24
Rot. Bonds7

About 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

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 (PubChem CID 41323173) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID41323173
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[(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
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccco1
InChIInChI=1S/C27H27N5O3/c33-26(22(18-19-8-3-1-4-9-19)29-27(34)23-10-7-17-35-23)28-21-14-12-20(13-15-21)25-31-30-24-11-5-2-6-16-32(24)25/h1,3-4,7-10,12-15,17,22H,2,5-6,11,16,18H2,(H,28,33)(H,29,34)/t22-/m0/s1
InChIKeyDGHNXTNDALCTSA-QFIPXVFZSA-N
XLogP4.24
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 41071988
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
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119264304
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119264303
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-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 2207439
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41037360
2-amino-2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264312
(2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 9468369
N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 9153890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccco1.
What is the InChIKey of 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?
The InChIKey is DGHNXTNDALCTSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-26(22(18-19-8-3-1-4-9-19)29-27(34)23-10-7-17-35-23)28-21-14-12-20(13-15-21)25-31-30-24-11-5-2-6-16-32(24)25/h1,3-4,7-10,12-15,17,22H,2,5-6,11,16,18H2,(H,28,33)(H,29,34)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41323173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).