(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

C19H26N4OS — CID 52503740

IUPAC(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)N2CCCN(c3nccs3)CC2)c(C)c1
InChIInChI=1S/C19H26N4OS/c1-14-5-6-17(15(2)13-14)21-18(24)16(3)22-8-4-9-23(11-10-22)19-20-7-12-25-19/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,21,24)/t16-/m1/s1
InChIKeyPCWJZPJRJFRIIG-MRXNPFEDSA-N
MW358.51 g/mol
LogP3.30
Rot. Bonds4

About (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (PubChem CID 52503740) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
PubChem CID52503740
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)N2CCCN(c3nccs3)CC2)c(C)c1
InChIInChI=1S/C19H26N4OS/c1-14-5-6-17(15(2)13-14)21-18(24)16(3)22-8-4-9-23(11-10-22)19-20-7-12-25-19/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,21,24)/t16-/m1/s1
InChIKeyPCWJZPJRJFRIIG-MRXNPFEDSA-N
XLogP3.30
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 52507095
(2R)-N-tert-butyl-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 94796371
(2R)-2-(azocan-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9460338
(2S)-N-cycloheptyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 30138516
(2R)-N-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250150
N-(4-ethylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 51311966
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431310
N-(4-sulfamoylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 55499702
2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50960716
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 18136601
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
N-prop-2-ynyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 86919342

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (CID 52503740) is (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is Cc1ccc(NC(=O)[C@@H](C)N2CCCN(c3nccs3)CC2)c(C)c1.
What is the InChIKey of (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is PCWJZPJRJFRIIG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14-5-6-17(15(2)13-14)21-18(24)16(3)22-8-4-9-23(11-10-22)19-20-7-12-25-19/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 358.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 52503740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).