2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C17H23N5OS — CID 50960716

IUPAC2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1cnccc1N1CCCN(C(C)C(=O)Nc2nccs2)CC1
InChIInChI=1S/C17H23N5OS/c1-13-12-18-5-4-15(13)22-8-3-7-21(9-10-22)14(2)16(23)20-17-19-6-11-24-17/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,19,20,23)
InChIKeyXNDCFIOAQLVEDD-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.39
Rot. Bonds4

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

2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 50960716) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID50960716
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1cnccc1N1CCCN(C(C)C(=O)Nc2nccs2)CC1
InChIInChI=1S/C17H23N5OS/c1-13-12-18-5-4-15(13)22-8-3-7-21(9-10-22)14(2)16(23)20-17-19-6-11-24-17/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,19,20,23)
InChIKeyXNDCFIOAQLVEDD-UHFFFAOYSA-N
XLogP2.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-piperidin-1-yl-N-(1,3-thiazol-2-yl)propanamide
CID 40932668
2-(4-cyclopentyl-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 167773947
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 40932948
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 41312846
(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 52503740
N-(1,3-thiazol-2-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]propanamide
CID 91831881
(2R)-N-tert-butyl-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 94796371
(2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 52507095
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 55541544
(2S)-2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 95144394
2-[4-(2-phenylsulfanylethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 47055938
(2S)-2-(4-pyrazin-2-ylpiperazin-1-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 124728108

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 50960716) is 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide is Cc1cnccc1N1CCCN(C(C)C(=O)Nc2nccs2)CC1.
What is the InChIKey of 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is XNDCFIOAQLVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-12-18-5-4-15(13)22-8-3-7-21(9-10-22)14(2)16(23)20-17-19-6-11-24-17/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,19,20,23).
What are the key properties of 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 345.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 50960716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).