[5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide

C24H30N5O3S- — CID 163559677

IUPAC[5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC([N-]c3ncc(N(C)C4CCOCC4)s3)C2)cc1
InChIInChI=1S/C24H31N5O3S/c1-3-21(30)26-18-8-6-17(7-9-18)23(31)29-12-4-5-19(16-29)27-24-25-15-22(33-24)28(2)20-10-13-32-14-11-20/h3,6-9,15,19-20H,1,4-5,10-14,16H2,2H3,(H2,25,26,27,30,31)/p-1
InChIKeyFQDMVLYFDYHBQH-UHFFFAOYSA-M
MW468.60 g/mol
LogP4.19
Rot. Bonds7

About [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide

[5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide (PubChem CID 163559677) has the molecular formula C24H30N5O3S- and a molecular weight of 468.60 g/mol. Its IUPAC name is [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide.

Molecular Properties

Compound Name[5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide
PubChem CID163559677
Molecular FormulaC24H30N5O3S-
Molecular Weight468.60 g/mol
Exact Mass468.21
IUPAC Name[5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC([N-]c3ncc(N(C)C4CCOCC4)s3)C2)cc1
InChIInChI=1S/C24H31N5O3S/c1-3-21(30)26-18-8-6-17(7-9-18)23(31)29-12-4-5-19(16-29)27-24-25-15-22(33-24)28(2)20-10-13-32-14-11-20/h3,6-9,15,19-20H,1,4-5,10-14,16H2,2H3,(H2,25,26,27,30,31)/p-1
InChIKeyFQDMVLYFDYHBQH-UHFFFAOYSA-M
XLogP4.19
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide
CID 156801534
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314247
N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160860540
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
N-[4-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358385
N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358348
N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
CID 153387592
5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 118114761
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881

Frequently Asked Questions

What is the IUPAC name of [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide?
The IUPAC name of [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide (CID 163559677) is [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide.
What is the SMILES notation for [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide?
The canonical SMILES for [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide is C=CC(=O)Nc1ccc(C(=O)N2CCCC([N-]c3ncc(N(C)C4CCOCC4)s3)C2)cc1.
What is the InChIKey of [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide?
The InChIKey is FQDMVLYFDYHBQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N5O3S/c1-3-21(30)26-18-8-6-17(7-9-18)23(31)29-12-4-5-19(16-29)27-24-25-15-22(33-24)28(2)20-10-13-32-14-11-20/h3,6-9,15,19-20H,1,4-5,10-14,16H2,2H3,(H2,25,26,27,30,31)/p-1.
What are the key properties of [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide?
[5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide has a molecular weight of 468.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide is sourced from PubChem (CID 163559677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).