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KXZUESXWMQWTTM-WEBLMRDCSA-N

C25H31F2N5O2S — CID 138670837

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-imidazo[1,2-a]pyridin-3-ylacetamide
SMILESO=C(Cc1cnc2ccccn12)NC1CCC(CCN2CCc3sc(OCC(F)F)nc3C2)CC1
InChIInChI=1S/C25H31F2N5O2S/c26-22(27)16-34-25-30-20-15-31(12-9-21(20)35-25)11-8-17-4-6-18(7-5-17)29-24(33)13-19-14-28-23-3-1-2-10-32(19)23/h1-3,10,14,17-18,22H,4-9,11-13,15-16H2,(H,29,33)
InChIKeyKXZUESXWMQWTTM-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.10
Rot. Bonds9

About KXZUESXWMQWTTM-WEBLMRDCSA-N

KXZUESXWMQWTTM-WEBLMRDCSA-N (PubChem CID 138670837) has the molecular formula C25H31F2N5O2S and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-imidazo[1,2-a]pyridin-3-ylacetamide.

Molecular Properties

Compound NameKXZUESXWMQWTTM-WEBLMRDCSA-N
PubChem CID138670837
Molecular FormulaC25H31F2N5O2S
Molecular Weight503.62 g/mol
Exact Mass503.22
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-imidazo[1,2-a]pyridin-3-ylacetamide
SMILESO=C(Cc1cnc2ccccn12)NC1CCC(CCN2CCc3sc(OCC(F)F)nc3C2)CC1
InChIInChI=1S/C25H31F2N5O2S/c26-22(27)16-34-25-30-20-15-31(12-9-21(20)35-25)11-8-17-4-6-18(7-5-17)29-24(33)13-19-14-28-23-3-1-2-10-32(19)23/h1-3,10,14,17-18,22H,4-9,11-13,15-16H2,(H,29,33)
InChIKeyKXZUESXWMQWTTM-UHFFFAOYSA-N
XLogP4.10
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of KXZUESXWMQWTTM-WEBLMRDCSA-N?
The IUPAC name of KXZUESXWMQWTTM-WEBLMRDCSA-N (CID 138670837) is N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-imidazo[1,2-a]pyridin-3-ylacetamide.
What is the SMILES notation for KXZUESXWMQWTTM-WEBLMRDCSA-N?
The canonical SMILES for KXZUESXWMQWTTM-WEBLMRDCSA-N is O=C(Cc1cnc2ccccn12)NC1CCC(CCN2CCc3sc(OCC(F)F)nc3C2)CC1.
What is the InChIKey of KXZUESXWMQWTTM-WEBLMRDCSA-N?
The InChIKey is KXZUESXWMQWTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2S/c26-22(27)16-34-25-30-20-15-31(12-9-21(20)35-25)11-8-17-4-6-18(7-5-17)29-24(33)13-19-14-28-23-3-1-2-10-32(19)23/h1-3,10,14,17-18,22H,4-9,11-13,15-16H2,(H,29,33).
What are the key properties of KXZUESXWMQWTTM-WEBLMRDCSA-N?
KXZUESXWMQWTTM-WEBLMRDCSA-N has a molecular weight of 503.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for KXZUESXWMQWTTM-WEBLMRDCSA-N is sourced from PubChem (CID 138670837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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