N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane

C45H46F6N8S4 — CID 158614710

IUPACN-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CC(F)(F)F.CC1NCCCC1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1.CCC(F)(F)F
InChIInChI=1S/C22H21F3N4S2.C20H20N4S2.C3H5F3/c1-13-15(3-2-8-29(13)11-22(23,24)25)20-10-16-17(6-7-26-21(16)31-20)28-14-4-5-19-18(9-14)27-12-30-19;1-12-14(3-2-7-21-12)19-10-15-16(6-8-22-20(15)26-19)24-13-4-5-18-17(9-13)23-11-25-18;1-2-3(4,5)6/h4-7,9-10,12-13,15H,2-3,8,11H2,1H3,(H,26,28);4-6,8-12,14,21H,2-3,7H2,1H3,(H,22,24);2H2,1H3
InChIKeyHXGDCNOVACQFTG-UHFFFAOYSA-N
MW941.17 g/mol
LogP14.24
Rot. Bonds7

About N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane

N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane (PubChem CID 158614710) has the molecular formula C45H46F6N8S4 and a molecular weight of 941.17 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane
PubChem CID158614710
Molecular FormulaC45H46F6N8S4
Molecular Weight941.17 g/mol
Exact Mass940.26
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CC(F)(F)F.CC1NCCCC1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1.CCC(F)(F)F
InChIInChI=1S/C22H21F3N4S2.C20H20N4S2.C3H5F3/c1-13-15(3-2-8-29(13)11-22(23,24)25)20-10-16-17(6-7-26-21(16)31-20)28-14-4-5-19-18(9-14)27-12-30-19;1-12-14(3-2-7-21-12)19-10-15-16(6-8-22-20(15)26-19)24-13-4-5-18-17(9-13)23-11-25-18;1-2-3(4,5)6/h4-7,9-10,12-13,15H,2-3,8,11H2,1H3,(H,26,28);4-6,8-12,14,21H,2-3,7H2,1H3,(H,22,24);2H2,1H3
InChIKeyHXGDCNOVACQFTG-UHFFFAOYSA-N
XLogP14.24
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.17
LogP ≤ 514.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane with MolForge

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Related Compounds

US11168093, Example 105
CID 147380397
US11168093, Example 75a
CID 148238722
US11168093, Example 120a
CID 149061686
US11168093, Example 1
CID 149559960
US11168093, Example 67b
CID 146874306
US11168093, Example 67a
CID 146874307
US11168093, Example 68b
CID 146874309
US11168093, Example 68a
CID 146874312
US11168093, Example 94
CID 146926247
US11168093, Example 77
CID 147038750
US11168093, Example 14
CID 147157095
US11168093, Example 71a
CID 147375792

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane (CID 158614710) is N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane is CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CC(F)(F)F.CC1NCCCC1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1.CCC(F)(F)F.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane?
The InChIKey is HXGDCNOVACQFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4S2.C20H20N4S2.C3H5F3/c1-13-15(3-2-8-29(13)11-22(23,24)25)20-10-16-17(6-7-26-21(16)31-20)28-14-4-5-19-18(9-14)27-12-30-19;1-12-14(3-2-7-21-12)19-10-15-16(6-8-22-20(15)26-19)24-13-4-5-18-17(9-13)23-11-25-18;1-2-3(4,5)6/h4-7,9-10,12-13,15H,2-3,8,11H2,1H3,(H,26,28);4-6,8-12,14,21H,2-3,7H2,1H3,(H,22,24);2H2,1H3.
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane?
N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane has a molecular weight of 941.17 g/mol, XLogP of 14.24, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]thieno[2,3-b]pyridin-4-amine;1,1,1-trifluoropropane is sourced from PubChem (CID 158614710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).