2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine

C49H56N8O3S4 — CID 157138215

IUPAC2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCO.CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCOC1CCCCO1
InChIInChI=1S/C27H32N4O2S2.C22H24N4OS2/c1-18-20(5-4-11-31(18)12-14-33-26-6-2-3-13-32-26)25-16-21-22(9-10-28-27(21)35-25)30-19-7-8-24-23(15-19)29-17-34-24;1-14-16(3-2-8-26(14)9-10-27)21-12-17-18(6-7-23-22(17)29-21)25-15-4-5-20-19(11-15)24-13-28-20/h7-10,15-18,20,26H,2-6,11-14H2,1H3,(H,28,30);4-7,11-14,16,27H,2-3,8-10H2,1H3,(H,23,25)
InChIKeyAJWLPJZXDSBVGJ-UHFFFAOYSA-N
MW933.31 g/mol
LogP11.97
Rot. Bonds12

About 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine

2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 157138215) has the molecular formula C49H56N8O3S4 and a molecular weight of 933.31 g/mol. Its IUPAC name is 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine
PubChem CID157138215
Molecular FormulaC49H56N8O3S4
Molecular Weight933.31 g/mol
Exact Mass932.34
IUPAC Name2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine
SMILESCC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCO.CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCOC1CCCCO1
InChIInChI=1S/C27H32N4O2S2.C22H24N4OS2/c1-18-20(5-4-11-31(18)12-14-33-26-6-2-3-13-32-26)25-16-21-22(9-10-28-27(21)35-25)30-19-7-8-24-23(15-19)29-17-34-24;1-14-16(3-2-8-26(14)9-10-27)21-12-17-18(6-7-23-22(17)29-21)25-15-4-5-20-19(11-15)24-13-28-20/h7-10,15-18,20,26H,2-6,11-14H2,1H3,(H,28,30);4-7,11-14,16,27H,2-3,8-10H2,1H3,(H,23,25)
InChIKeyAJWLPJZXDSBVGJ-UHFFFAOYSA-N
XLogP11.97
TPSA120.79 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.31
LogP ≤ 511.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The IUPAC name of 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine (CID 157138215) is 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine is CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCO.CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCCN1CCOC1CCCCO1.
What is the InChIKey of 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
The InChIKey is AJWLPJZXDSBVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S2.C22H24N4OS2/c1-18-20(5-4-11-31(18)12-14-33-26-6-2-3-13-32-26)25-16-21-22(9-10-28-27(21)35-25)30-19-7-8-24-23(15-19)29-17-34-24;1-14-16(3-2-8-26(14)9-10-27)21-12-17-18(6-7-23-22(17)29-21)25-15-4-5-20-19(11-15)24-13-28-20/h7-10,15-18,20,26H,2-6,11-14H2,1H3,(H,28,30);4-7,11-14,16,27H,2-3,8-10H2,1H3,(H,23,25).
What are the key properties of 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine?
2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 933.31 g/mol, XLogP of 11.97, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methylpiperidin-1-yl]ethanol;N-(1,3-benzothiazol-5-yl)-2-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]piperidin-3-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 157138215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).