N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide

C25H31F2N5O2S — CID 138671426

IUPACN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide
SMILESCC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3ccc4nc[nH]c4c3)CC1)C2
InChIInChI=1S/C25H31F2N5O2S/c1-25(26,27)14-34-24-31-21-13-32(11-9-22(21)35-24)10-8-16-2-5-18(6-3-16)30-23(33)17-4-7-19-20(12-17)29-15-28-19/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,28,29)(H,30,33)
InChIKeyADCRNUVBNPZYHS-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.79
Rot. Bonds8

About N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide

N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138671426) has the molecular formula C25H31F2N5O2S and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide
PubChem CID138671426
Molecular FormulaC25H31F2N5O2S
Molecular Weight503.62 g/mol
Exact Mass503.22
IUPAC NameN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide
SMILESCC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3ccc4nc[nH]c4c3)CC1)C2
InChIInChI=1S/C25H31F2N5O2S/c1-25(26,27)14-34-24-31-21-13-32(11-9-22(21)35-24)10-8-16-2-5-18(6-3-16)30-23(33)17-4-7-19-20(12-17)29-15-28-19/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,28,29)(H,30,33)
InChIKeyADCRNUVBNPZYHS-UHFFFAOYSA-N
XLogP4.79
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

CID 117740323
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CID 2079789
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CID 25070574
CID 25070574
CID 25070901
CID 25070901
CID 25192358
CID 25192358
CID 49838489
CID 49838489
CID 89725963
CID 89725963
CID 89726560
CID 89726560
CID 89726634
CID 89726634
CID 117740351
CID 117740351
CID 3236504
CID 3236504
CID 44425252
CID 44425252

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide (CID 138671426) is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide is CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3ccc4nc[nH]c4c3)CC1)C2.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ADCRNUVBNPZYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2S/c1-25(26,27)14-34-24-31-21-13-32(11-9-22(21)35-24)10-8-16-2-5-18(6-3-16)30-23(33)17-4-7-19-20(12-17)29-15-28-19/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,28,29)(H,30,33).
What are the key properties of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide?
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138671426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).