3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine

C23H23F2N7OS — CID 25258748

IUPAC3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
SMILESCCCOc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1F
InChIInChI=1S/C23H23F2N7OS/c1-2-9-33-17-4-3-16(20(24)21(17)25)32-23(29-30-31-32)15-10-14(12-28-22(15)26)19-11-13-5-7-27-8-6-18(13)34-19/h3-4,10-12,27H,2,5-9H2,1H3,(H2,26,28)
InChIKeyCWKHIFVFXSBYMO-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.79
Rot. Bonds6

About 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine

3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (PubChem CID 25258748) has the molecular formula C23H23F2N7OS and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
PubChem CID25258748
Molecular FormulaC23H23F2N7OS
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
SMILESCCCOc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1F
InChIInChI=1S/C23H23F2N7OS/c1-2-9-33-17-4-3-16(20(24)21(17)25)32-23(29-30-31-32)15-10-14(12-28-22(15)26)19-11-13-5-7-27-8-6-18(13)34-19/h3-4,10-12,27H,2,5-9H2,1H3,(H2,26,28)
InChIKeyCWKHIFVFXSBYMO-UHFFFAOYSA-N
XLogP3.79
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (CID 25258748) is 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is CCCOc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
The InChIKey is CWKHIFVFXSBYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7OS/c1-2-9-33-17-4-3-16(20(24)21(17)25)32-23(29-30-31-32)15-10-14(12-28-22(15)26)19-11-13-5-7-27-8-6-18(13)34-19/h3-4,10-12,27H,2,5-9H2,1H3,(H2,26,28).
What are the key properties of 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine has a molecular weight of 483.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluoro-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is sourced from PubChem (CID 25258748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).