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

C21H19F2N7OS — CID 25258502

IUPAC3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1F
InChIInChI=1S/C21H19F2N7OS/c1-31-15-3-2-14(18(22)19(15)23)30-21(27-28-29-30)13-8-12(10-26-20(13)24)17-9-11-4-6-25-7-5-16(11)32-17/h2-3,8-10,25H,4-7H2,1H3,(H2,24,26)
InChIKeySHMZZTMIUKXXLW-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.01
Rot. Bonds4

About 3-[1-(2,3-difluoro-4-methoxyphenyl)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-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (PubChem CID 25258502) has the molecular formula C21H19F2N7OS and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methoxyphenyl)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-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
PubChem CID25258502
Molecular FormulaC21H19F2N7OS
Molecular Weight455.49 g/mol
Exact Mass455.13
IUPAC Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1F
InChIInChI=1S/C21H19F2N7OS/c1-31-15-3-2-14(18(22)19(15)23)30-21(27-28-29-30)13-8-12(10-26-20(13)24)17-9-11-4-6-25-7-5-16(11)32-17/h2-3,8-10,25H,4-7H2,1H3,(H2,24,26)
InChIKeySHMZZTMIUKXXLW-UHFFFAOYSA-N
XLogP3.01
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-(2,3-difluoro-4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (CID 25258502) is 3-[1-(2,3-difluoro-4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is COc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
The InChIKey is SHMZZTMIUKXXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7OS/c1-31-15-3-2-14(18(22)19(15)23)30-21(27-28-29-30)13-8-12(10-26-20(13)24)17-9-11-4-6-25-7-5-16(11)32-17/h2-3,8-10,25H,4-7H2,1H3,(H2,24,26).
What are the key properties of 3-[1-(2,3-difluoro-4-methoxyphenyl)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-methoxyphenyl)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 455.49 g/mol, XLogP of 3.01, 4 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-methoxyphenyl)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 25258502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).