[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone

C23H29N3O2S — CID 55938334

IUPAC[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1
InChIInChI=1S/C23H29N3O2S/c1-18-7-2-3-8-19(18)17-24-11-6-12-25(15-14-24)22(27)20-9-4-13-26(20)23(28)21-10-5-16-29-21/h2-3,5,7-8,10,16,20H,4,6,9,11-15,17H2,1H3/t20-/m0/s1
InChIKeyVVHVBURYQQJRBH-FQEVSTJZSA-N
MW411.57 g/mol
LogP3.40
Rot. Bonds4

About [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 55938334) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID55938334
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1
InChIInChI=1S/C23H29N3O2S/c1-18-7-2-3-8-19(18)17-24-11-6-12-25(15-14-24)22(27)20-9-4-13-26(20)23(28)21-10-5-16-29-21/h2-3,5,7-8,10,16,20H,4,6,9,11-15,17H2,1H3/t20-/m0/s1
InChIKeyVVHVBURYQQJRBH-FQEVSTJZSA-N
XLogP3.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 51148177
1-piperidin-1-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]propan-1-one
CID 86890935
5,6-dimethyl-2-[[4-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 27275823
1-morpholin-4-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 55936595
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 24572889
1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167862
1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119414809
2,2,2-trifluoro-1-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110346944
[3-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119596429
[4-(methylaminomethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119543284
1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one
CID 56812349

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 55938334) is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone is Cc1ccccc1CN1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is VVHVBURYQQJRBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-18-7-2-3-8-19(18)17-24-11-6-12-25(15-14-24)22(27)20-9-4-13-26(20)23(28)21-10-5-16-29-21/h2-3,5,7-8,10,16,20H,4,6,9,11-15,17H2,1H3/t20-/m0/s1.
What are the key properties of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone?
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 411.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 55938334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).