[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone

C19H22N4OS — CID 138384229

IUPAC[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone
SMILESCc1nc(N2CCCN(C(=O)c3c[nH]c4ccccc34)CC2)sc1C
InChIInChI=1S/C19H22N4OS/c1-13-14(2)25-19(21-13)23-9-5-8-22(10-11-23)18(24)16-12-20-17-7-4-3-6-15(16)17/h3-4,6-7,12,20H,5,8-11H2,1-2H3
InChIKeyCCKCXOLFKMTPRX-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.59
Rot. Bonds2

About [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone

[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone (PubChem CID 138384229) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone
PubChem CID138384229
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone
SMILESCc1nc(N2CCCN(C(=O)c3c[nH]c4ccccc34)CC2)sc1C
InChIInChI=1S/C19H22N4OS/c1-13-14(2)25-19(21-13)23-9-5-8-22(10-11-23)18(24)16-12-20-17-7-4-3-6-15(16)17/h3-4,6-7,12,20H,5,8-11H2,1-2H3
InChIKeyCCKCXOLFKMTPRX-UHFFFAOYSA-N
XLogP3.59
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone with MolForge

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Related Compounds

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 43983375
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 43983179
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816742
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 110741653
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 49206011
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
CID 90511952
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 47087719
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
1H-indol-3-yl-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121113928

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone?
The IUPAC name of [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone (CID 138384229) is [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone.
What is the SMILES notation for [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone?
The canonical SMILES for [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone is Cc1nc(N2CCCN(C(=O)c3c[nH]c4ccccc34)CC2)sc1C.
What is the InChIKey of [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone?
The InChIKey is CCKCXOLFKMTPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-14(2)25-19(21-13)23-9-5-8-22(10-11-23)18(24)16-12-20-17-7-4-3-6-15(16)17/h3-4,6-7,12,20H,5,8-11H2,1-2H3.
What are the key properties of [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone?
[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone has a molecular weight of 354.48 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-3-yl)methanone is sourced from PubChem (CID 138384229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).