N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate

C45H46F2N8O2S4 — CID 157049720

IUPACN-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C.CC1NCCCC1c1cc2c(Nc3ccc4scnc4c3)c(F)cnc2s1
InChIInChI=1S/C25H27FN4O2S2.C20H19FN4S2/c1-14-16(6-5-9-30(14)24(31)32-25(2,3)4)21-11-17-22(18(26)12-27-23(17)34-21)29-15-7-8-20-19(10-15)28-13-33-20;1-11-13(3-2-6-22-11)18-8-14-19(15(21)9-23-20(14)27-18)25-12-4-5-17-16(7-12)24-10-26-17/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,29);4-5,7-11,13,22H,2-3,6H2,1H3,(H,23,25)
InChIKeyAABASLGICWNRCC-UHFFFAOYSA-N
MW897.18 g/mol
LogP12.94
Rot. Bonds6

About N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate

N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 157049720) has the molecular formula C45H46F2N8O2S4 and a molecular weight of 897.18 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
PubChem CID157049720
Molecular FormulaC45H46F2N8O2S4
Molecular Weight897.18 g/mol
Exact Mass896.26
IUPAC NameN-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C.CC1NCCCC1c1cc2c(Nc3ccc4scnc4c3)c(F)cnc2s1
InChIInChI=1S/C25H27FN4O2S2.C20H19FN4S2/c1-14-16(6-5-9-30(14)24(31)32-25(2,3)4)21-11-17-22(18(26)12-27-23(17)34-21)29-15-7-8-20-19(10-15)28-13-33-20;1-11-13(3-2-6-22-11)18-8-14-19(15(21)9-23-20(14)27-18)25-12-4-5-17-16(7-12)24-10-26-17/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,29);4-5,7-11,13,22H,2-3,6H2,1H3,(H,23,25)
InChIKeyAABASLGICWNRCC-UHFFFAOYSA-N
XLogP12.94
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.18
LogP ≤ 512.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate (CID 157049720) is N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C(=O)OC(C)(C)C.CC1NCCCC1c1cc2c(Nc3ccc4scnc4c3)c(F)cnc2s1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is AABASLGICWNRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S2.C20H19FN4S2/c1-14-16(6-5-9-30(14)24(31)32-25(2,3)4)21-11-17-22(18(26)12-27-23(17)34-21)29-15-7-8-20-19(10-15)28-13-33-20;1-11-13(3-2-6-22-11)18-8-14-19(15(21)9-23-20(14)27-18)25-12-4-5-17-16(7-12)24-10-26-17/h7-8,10-14,16H,5-6,9H2,1-4H3,(H,27,29);4-5,7-11,13,22H,2-3,6H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate?
N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 897.18 g/mol, XLogP of 12.94, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)-5-fluorothieno[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 157049720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).