1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone

C27H27FN4O2S — CID 171735009

IUPAC1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCCNCC3)sc2-c2ccc(N3CC[C@H](O)C3)cc2)cc1F
InChIInChI=1S/C27H27FN4O2S/c1-29-24-8-5-19(15-23(24)28)22-16-25(27(34)31-12-2-10-30-11-14-31)35-26(22)18-3-6-20(7-4-18)32-13-9-21(33)17-32/h3-8,15-16,21,30,33H,2,9-14,17H2/t21-/m0/s1
InChIKeyQWGPSZUILWPZNW-NRFANRHFSA-N
MW490.60 g/mol
LogP4.78
Rot. Bonds4

About 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone

1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone (PubChem CID 171735009) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
PubChem CID171735009
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCCNCC3)sc2-c2ccc(N3CC[C@H](O)C3)cc2)cc1F
InChIInChI=1S/C27H27FN4O2S/c1-29-24-8-5-19(15-23(24)28)22-16-25(27(34)31-12-2-10-30-11-14-31)35-26(22)18-3-6-20(7-4-18)32-13-9-21(33)17-32/h3-8,15-16,21,30,33H,2,9-14,17H2/t21-/m0/s1
InChIKeyQWGPSZUILWPZNW-NRFANRHFSA-N
XLogP4.78
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
CID 171735135
[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]thiophen-2-yl]methanone
CID 171735272
1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone
CID 171735238
[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone
CID 171735103
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735130
[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561560
[4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 171735053
[4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 171735259
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735261
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 171734921
[4-(4-fluorophenyl)-5-methylthiophen-2-yl]-piperazin-1-ylmethanone
CID 119403968
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone (CID 171735009) is 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCCNCC3)sc2-c2ccc(N3CC[C@H](O)C3)cc2)cc1F.
What is the InChIKey of 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone?
The InChIKey is QWGPSZUILWPZNW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-29-24-8-5-19(15-23(24)28)22-16-25(27(34)31-12-2-10-30-11-14-31)35-26(22)18-3-6-20(7-4-18)32-13-9-21(33)17-32/h3-8,15-16,21,30,33H,2,9-14,17H2/t21-/m0/s1.
What are the key properties of 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone?
1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone has a molecular weight of 490.60 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone is sourced from PubChem (CID 171735009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).