N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide

C23H26N4O2S — CID 55830652

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
SMILESCc1cccc(C(=O)N2CCCN(C(C)C(=O)Nc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-16-7-5-8-18(15-16)22(29)27-12-6-11-26(13-14-27)17(2)21(28)25-23-24-19-9-3-4-10-20(19)30-23/h3-5,7-10,15,17H,6,11-14H2,1-2H3,(H,24,25,28)
InChIKeyUAGZOMSASRMTAV-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.78
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide

N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 55830652) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
PubChem CID55830652
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
SMILESCc1cccc(C(=O)N2CCCN(C(C)C(=O)Nc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-16-7-5-8-18(15-16)22(29)27-12-6-11-26(13-14-27)17(2)21(28)25-23-24-19-9-3-4-10-20(19)30-23/h3-5,7-10,15,17H,6,11-14H2,1-2H3,(H,24,25,28)
InChIKeyUAGZOMSASRMTAV-UHFFFAOYSA-N
XLogP3.78
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylpropanamide
CID 55565291
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N-(1,3-benzothiazol-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
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CID 60501385
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CID 95621591
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[4-(1-aminopropan-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 63337612
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
azocan-1-yl-(3-methylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide (CID 55830652) is N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide is Cc1cccc(C(=O)N2CCCN(C(C)C(=O)Nc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is UAGZOMSASRMTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-7-5-8-18(15-16)22(29)27-12-6-11-26(13-14-27)17(2)21(28)25-23-24-19-9-3-4-10-20(19)30-23/h3-5,7-10,15,17H,6,11-14H2,1-2H3,(H,24,25,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide?
N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 422.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 55830652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).