N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide

C21H27N3O3S — CID 60523878

IUPACN-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-15-5-6-19(27-3)18(13-15)22-20(25)16(2)23-8-4-9-24(11-10-23)21(26)17-7-12-28-14-17/h5-7,12-14,16H,4,8-11H2,1-3H3,(H,22,25)
InChIKeyBWGABNCBIXMQPW-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.24
Rot. Bonds5

About N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide

N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 60523878) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
PubChem CID60523878
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-15-5-6-19(27-3)18(13-15)22-20(25)16(2)23-8-4-9-24(11-10-23)21(26)17-7-12-28-14-17/h5-7,12-14,16H,4,8-11H2,1-3H3,(H,22,25)
InChIKeyBWGABNCBIXMQPW-UHFFFAOYSA-N
XLogP3.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 60524022
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 55841803
N-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanamide;hydrochloride
CID 2942225
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9432648
1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908046
N-(2-methoxy-5-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185489
(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]propanamide
CID 30724673
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446137
N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17447434
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721542
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide (CID 60523878) is N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide is COc1ccc(C)cc1NC(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is BWGABNCBIXMQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-5-6-19(27-3)18(13-15)22-20(25)16(2)23-8-4-9-24(11-10-23)21(26)17-7-12-28-14-17/h5-7,12-14,16H,4,8-11H2,1-3H3,(H,22,25).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 401.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 60523878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).