N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide

C20H22F2N4O2S2 — CID 155590311

IUPACN-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Nc1c(C(=O)NCCC2(O)CC(F)(F)C2)cnc2sc(-c3cncs3)cc12
InChIInChI=1S/C20H22F2N4O2S2/c1-11(2)26-16-12-5-14(15-7-23-10-29-15)30-18(12)25-6-13(16)17(27)24-4-3-19(28)8-20(21,22)9-19/h5-7,10-11,28H,3-4,8-9H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyLQTYNBXWNXGQDJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.52
Rot. Bonds7

About N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide

N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590311) has the molecular formula C20H22F2N4O2S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
PubChem CID155590311
Molecular FormulaC20H22F2N4O2S2
Molecular Weight452.55 g/mol
Exact Mass452.12
IUPAC NameN-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Nc1c(C(=O)NCCC2(O)CC(F)(F)C2)cnc2sc(-c3cncs3)cc12
InChIInChI=1S/C20H22F2N4O2S2/c1-11(2)26-16-12-5-14(15-7-23-10-29-15)30-18(12)25-6-13(16)17(27)24-4-3-19(28)8-20(21,22)9-19/h5-7,10-11,28H,3-4,8-9H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyLQTYNBXWNXGQDJ-UHFFFAOYSA-N
XLogP4.52
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (CID 155590311) is N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is CC(C)Nc1c(C(=O)NCCC2(O)CC(F)(F)C2)cnc2sc(-c3cncs3)cc12.
What is the InChIKey of N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is LQTYNBXWNXGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2S2/c1-11(2)26-16-12-5-14(15-7-23-10-29-15)30-18(12)25-6-13(16)17(27)24-4-3-19(28)8-20(21,22)9-19/h5-7,10-11,28H,3-4,8-9H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 452.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).