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

C24H26FN7OS — CID 58293806

IUPAC3-[1-(2-fluoro-3-methyl-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)c1C
InChIInChI=1S/C24H26FN7OS/c1-3-10-33-19-5-4-18(22(25)14(19)2)32-24(29-30-31-32)17-11-16(13-28-23(17)26)21-12-15-6-8-27-9-7-20(15)34-21/h4-5,11-13,27H,3,6-10H2,1-2H3,(H2,26,28)
InChIKeyCDDLCUCRCRVXTK-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.96
Rot. Bonds6

About 3-[1-(2-fluoro-3-methyl-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-fluoro-3-methyl-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (PubChem CID 58293806) has the molecular formula C24H26FN7OS and a molecular weight of 479.59 g/mol. Its IUPAC name is 3-[1-(2-fluoro-3-methyl-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-fluoro-3-methyl-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
PubChem CID58293806
Molecular FormulaC24H26FN7OS
Molecular Weight479.59 g/mol
Exact Mass479.19
IUPAC Name3-[1-(2-fluoro-3-methyl-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)c1C
InChIInChI=1S/C24H26FN7OS/c1-3-10-33-19-5-4-18(22(25)14(19)2)32-24(29-30-31-32)17-11-16(13-28-23(17)26)21-12-15-6-8-27-9-7-20(15)34-21/h4-5,11-13,27H,3,6-10H2,1-2H3,(H2,26,28)
InChIKeyCDDLCUCRCRVXTK-UHFFFAOYSA-N
XLogP3.96
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-(2-fluoro-3-methyl-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-fluoro-3-methyl-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-fluoro-3-methyl-4-propoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (CID 58293806) is 3-[1-(2-fluoro-3-methyl-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-fluoro-3-methyl-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-fluoro-3-methyl-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)c1C.
What is the InChIKey of 3-[1-(2-fluoro-3-methyl-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 CDDLCUCRCRVXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7OS/c1-3-10-33-19-5-4-18(22(25)14(19)2)32-24(29-30-31-32)17-11-16(13-28-23(17)26)21-12-15-6-8-27-9-7-20(15)34-21/h4-5,11-13,27H,3,6-10H2,1-2H3,(H2,26,28).
What are the key properties of 3-[1-(2-fluoro-3-methyl-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-fluoro-3-methyl-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 479.59 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoro-3-methyl-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 58293806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).