carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten

C32H35F5N6O3S3W-2 — CID 176961507

IUPACcarbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten
SMILESC=CCCCc1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)c2F)c(-c2ccnc(NC3CCNCC3)n2)s1.C[S-].O=[W].[CH3-]
InChIInChI=1S/C30H29F5N6O2S2.CH4S.CH3.O.W/c1-2-3-4-11-24-40-26(27(44-24)23-14-17-37-29(39-23)38-18-12-15-36-16-13-18)19-7-5-10-22(25(19)32)41-45(42,43)28-20(30(33,34)35)8-6-9-21(28)31;1-2;;;/h2,5-10,14,17-18,36,41H,1,3-4,11-13,15-16H2,(H,37,38,39);2H,1H3;1H3;;/q;;-1;;/p-1
InChIKeyWIBWMBXVCCSHII-UHFFFAOYSA-M
MW926.70 g/mol
LogP7.53
Rot. Bonds11

About carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten

carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten (PubChem CID 176961507) has the molecular formula C32H35F5N6O3S3W-2 and a molecular weight of 926.70 g/mol. Its IUPAC name is carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten.

Molecular Properties

Compound Namecarbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten
PubChem CID176961507
Molecular FormulaC32H35F5N6O3S3W-2
Molecular Weight926.70 g/mol
Exact Mass926.14
IUPAC Namecarbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten
SMILESC=CCCCc1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)c2F)c(-c2ccnc(NC3CCNCC3)n2)s1.C[S-].O=[W].[CH3-]
InChIInChI=1S/C30H29F5N6O2S2.CH4S.CH3.O.W/c1-2-3-4-11-24-40-26(27(44-24)23-14-17-37-29(39-23)38-18-12-15-36-16-13-18)19-7-5-10-22(25(19)32)41-45(42,43)28-20(30(33,34)35)8-6-9-21(28)31;1-2;;;/h2,5-10,14,17-18,36,41H,1,3-4,11-13,15-16H2,(H,37,38,39);2H,1H3;1H3;;/q;;-1;;/p-1
InChIKeyWIBWMBXVCCSHII-UHFFFAOYSA-M
XLogP7.53
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.70
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten?
The IUPAC name of carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten (CID 176961507) is carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten.
What is the SMILES notation for carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten?
The canonical SMILES for carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten is C=CCCCc1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)c2F)c(-c2ccnc(NC3CCNCC3)n2)s1.C[S-].O=[W].[CH3-].
What is the InChIKey of carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten?
The InChIKey is WIBWMBXVCCSHII-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H29F5N6O2S2.CH4S.CH3.O.W/c1-2-3-4-11-24-40-26(27(44-24)23-14-17-37-29(39-23)38-18-12-15-36-16-13-18)19-7-5-10-22(25(19)32)41-45(42,43)28-20(30(33,34)35)8-6-9-21(28)31;1-2;;;/h2,5-10,14,17-18,36,41H,1,3-4,11-13,15-16H2,(H,37,38,39);2H,1H3;1H3;;/q;;-1;;/p-1.
What are the key properties of carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten?
carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten has a molecular weight of 926.70 g/mol, XLogP of 7.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten is sourced from PubChem (CID 176961507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).