(2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C29H39N3O2S — CID 93008558

IUPAC(2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C29H39N3O2S/c1-21-9-6-7-12-24(21)27-25-14-20-35-26(25)13-17-32(27)22(2)28(33)30-15-8-16-31(19-18-30)29(34)23-10-4-3-5-11-23/h6-7,9,12,14,20,22-23,27H,3-5,8,10-11,13,15-19H2,1-2H3/t22-,27-/m0/s1
InChIKeyAYQFJXQPCMBHOI-CUNXSJBXSA-N
MW493.72 g/mol
LogP5.03
Rot. Bonds4

About (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

(2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 93008558) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID93008558
Molecular FormulaC29H39N3O2S
Molecular Weight493.72 g/mol
Exact Mass493.28
IUPAC Name(2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C29H39N3O2S/c1-21-9-6-7-12-24(21)27-25-14-20-35-26(25)13-17-32(27)22(2)28(33)30-15-8-16-31(19-18-30)29(34)23-10-4-3-5-11-23/h6-7,9,12,14,20,22-23,27H,3-5,8,10-11,13,15-19H2,1-2H3/t22-,27-/m0/s1
InChIKeyAYQFJXQPCMBHOI-CUNXSJBXSA-N
XLogP5.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 93008558) is (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is AYQFJXQPCMBHOI-CUNXSJBXSA-N. The full InChI is InChI=1S/C29H39N3O2S/c1-21-9-6-7-12-24(21)27-25-14-20-35-26(25)13-17-32(27)22(2)28(33)30-15-8-16-31(19-18-30)29(34)23-10-4-3-5-11-23/h6-7,9,12,14,20,22-23,27H,3-5,8,10-11,13,15-19H2,1-2H3/t22-,27-/m0/s1.
What are the key properties of (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
(2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 493.72 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 93008558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).