N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide

C21H26N4O2S — CID 151289843

IUPACN-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide
SMILESC=CC(=O)Nc1ccc(N2CCCC(C(C)C(=O)Nc3ncc(C)s3)C2)cc1
InChIInChI=1S/C21H26N4O2S/c1-4-19(26)23-17-7-9-18(10-8-17)25-11-5-6-16(13-25)15(3)20(27)24-21-22-12-14(2)28-21/h4,7-10,12,15-16H,1,5-6,11,13H2,2-3H3,(H,23,26)(H,22,24,27)
InChIKeyOAEVQHXQODXCTN-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.07
Rot. Bonds6

About N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide

N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide (PubChem CID 151289843) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide
PubChem CID151289843
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide
SMILESC=CC(=O)Nc1ccc(N2CCCC(C(C)C(=O)Nc3ncc(C)s3)C2)cc1
InChIInChI=1S/C21H26N4O2S/c1-4-19(26)23-17-7-9-18(10-8-17)25-11-5-6-16(13-25)15(3)20(27)24-21-22-12-14(2)28-21/h4,7-10,12,15-16H,1,5-6,11,13H2,2-3H3,(H,23,26)(H,22,24,27)
InChIKeyOAEVQHXQODXCTN-UHFFFAOYSA-N
XLogP4.07
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
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(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 2548322
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CID 166682628
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CID 162672664
[5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide
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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide?
The IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide (CID 151289843) is N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide?
The canonical SMILES for N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide is C=CC(=O)Nc1ccc(N2CCCC(C(C)C(=O)Nc3ncc(C)s3)C2)cc1.
What is the InChIKey of N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide?
The InChIKey is OAEVQHXQODXCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-4-19(26)23-17-7-9-18(10-8-17)25-11-5-6-16(13-25)15(3)20(27)24-21-22-12-14(2)28-21/h4,7-10,12,15-16H,1,5-6,11,13H2,2-3H3,(H,23,26)(H,22,24,27).
What are the key properties of N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide?
N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide has a molecular weight of 398.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3-thiazol-2-yl)-2-[1-[4-(prop-2-enoylamino)phenyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 151289843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).