2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide

C25H29ClF3N7O2S — CID 129090947

IUPAC2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide
SMILESC=C/C(Cl)=C(\C=C(/C)NC(=O)c1cnc(C(C)NC(=O)c2cc(N3CCC(CN)CC3)ncn2)s1)C(F)(F)F
InChIInChI=1S/C25H29ClF3N7O2S/c1-4-18(26)17(25(27,28)29)9-14(2)34-23(38)20-12-31-24(39-20)15(3)35-22(37)19-10-21(33-13-32-19)36-7-5-16(11-30)6-8-36/h4,9-10,12-13,15-16H,1,5-8,11,30H2,2-3H3,(H,34,38)(H,35,37)/b14-9+,18-17-
InChIKeyWORUBDQDKLWTFW-QPYPEQPVSA-N
MW584.07 g/mol
LogP4.47
Rot. Bonds9

About 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide

2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 129090947) has the molecular formula C25H29ClF3N7O2S and a molecular weight of 584.07 g/mol. Its IUPAC name is 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID129090947
Molecular FormulaC25H29ClF3N7O2S
Molecular Weight584.07 g/mol
Exact Mass583.17
IUPAC Name2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide
SMILESC=C/C(Cl)=C(\C=C(/C)NC(=O)c1cnc(C(C)NC(=O)c2cc(N3CCC(CN)CC3)ncn2)s1)C(F)(F)F
InChIInChI=1S/C25H29ClF3N7O2S/c1-4-18(26)17(25(27,28)29)9-14(2)34-23(38)20-12-31-24(39-20)15(3)35-22(37)19-10-21(33-13-32-19)36-7-5-16(11-30)6-8-36/h4,9-10,12-13,15-16H,1,5-8,11,30H2,2-3H3,(H,34,38)(H,35,37)/b14-9+,18-17-
InChIKeyWORUBDQDKLWTFW-QPYPEQPVSA-N
XLogP4.47
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.07
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide (CID 129090947) is 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide is C=C/C(Cl)=C(\C=C(/C)NC(=O)c1cnc(C(C)NC(=O)c2cc(N3CCC(CN)CC3)ncn2)s1)C(F)(F)F.
What is the InChIKey of 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is WORUBDQDKLWTFW-QPYPEQPVSA-N. The full InChI is InChI=1S/C25H29ClF3N7O2S/c1-4-18(26)17(25(27,28)29)9-14(2)34-23(38)20-12-31-24(39-20)15(3)35-22(37)19-10-21(33-13-32-19)36-7-5-16(11-30)6-8-36/h4,9-10,12-13,15-16H,1,5-8,11,30H2,2-3H3,(H,34,38)(H,35,37)/b14-9+,18-17-.
What are the key properties of 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide?
2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 584.07 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).