[5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide

C27H37N6O2S- — CID 156801534

IUPAC[5-[[4-(dimethylamino)cyclohexyl]-methylamino]-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)C4CCC(N(C)C)CC4)s3)C2)cc1
InChIInChI=1S/C27H38N6O2S/c1-5-24(34)29-20-10-8-19(9-11-20)26(35)33-16-6-7-21(18-33)30-27-28-17-25(36-27)32(4)23-14-12-22(13-15-23)31(2)3/h5,8-11,17,21-23H,1,6-7,12-16,18H2,2-4H3,(H2,28,29,30,34,35)/p-1
InChIKeyYBKHRHLVIWXONO-UHFFFAOYSA-M
MW509.70 g/mol
LogP4.89
Rot. Bonds8

About [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide

[5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide (PubChem CID 156801534) has the molecular formula C27H37N6O2S- and a molecular weight of 509.70 g/mol. Its IUPAC name is [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide.

Molecular Properties

Compound Name[5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide
PubChem CID156801534
Molecular FormulaC27H37N6O2S-
Molecular Weight509.70 g/mol
Exact Mass509.27
IUPAC Name[5-[[4-(dimethylamino)cyclohexyl]-methylamino]-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)C4CCC(N(C)C)CC4)s3)C2)cc1
InChIInChI=1S/C27H38N6O2S/c1-5-24(34)29-20-10-8-19(9-11-20)26(35)33-16-6-7-21(18-33)30-27-28-17-25(36-27)32(4)23-14-12-22(13-15-23)31(2)3/h5,8-11,17,21-23H,1,6-7,12-16,18H2,2-4H3,(H2,28,29,30,34,35)/p-1
InChIKeyYBKHRHLVIWXONO-UHFFFAOYSA-M
XLogP4.89
TPSA82.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 54.89
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-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide
CID 163559677
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
N-[4-[4-(dimethylamino)azepane-1-carbonyl]phenyl]acetamide
CID 136536271
N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160860540
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-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
CID 153387592
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314247
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
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

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide?
The IUPAC name of [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide (CID 156801534) is [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide.
What is the SMILES notation for [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide?
The canonical SMILES for [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-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)C4CCC(N(C)C)CC4)s3)C2)cc1.
What is the InChIKey of [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide?
The InChIKey is YBKHRHLVIWXONO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38N6O2S/c1-5-24(34)29-20-10-8-19(9-11-20)26(35)33-16-6-7-21(18-33)30-27-28-17-25(36-27)32(4)23-14-12-22(13-15-23)31(2)3/h5,8-11,17,21-23H,1,6-7,12-16,18H2,2-4H3,(H2,28,29,30,34,35)/p-1.
What are the key properties of [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide?
[5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide has a molecular weight of 509.70 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(dimethylamino)cyclohexyl]-methylamino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide is sourced from PubChem (CID 156801534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).