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

C22H21F2N7OS — CID 25258278

IUPAC3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4C)cnc2N)c(F)c1F
InChIInChI=1S/C22H21F2N7OS/c1-11-9-26-6-5-17-13(11)8-18(33-17)12-7-14(21(25)27-10-12)22-28-29-30-31(22)15-3-4-16(32-2)20(24)19(15)23/h3-4,7-8,10-11,26H,5-6,9H2,1-2H3,(H2,25,27)
InChIKeyVUWXFZAINQODHM-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.57
Rot. Bonds4

About 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-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-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (PubChem CID 25258278) has the molecular formula C22H21F2N7OS and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-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-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
PubChem CID25258278
Molecular FormulaC22H21F2N7OS
Molecular Weight469.52 g/mol
Exact Mass469.15
IUPAC Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4C)cnc2N)c(F)c1F
InChIInChI=1S/C22H21F2N7OS/c1-11-9-26-6-5-17-13(11)8-18(33-17)12-7-14(21(25)27-10-12)22-28-29-30-31(22)15-3-4-16(32-2)20(24)19(15)23/h3-4,7-8,10-11,26H,5-6,9H2,1-2H3,(H2,25,27)
InChIKeyVUWXFZAINQODHM-UHFFFAOYSA-N
XLogP3.57
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-[1-(4-Methoxyphenyl)tetrazol-5-yl]-2-thiophen-2-yl-4-(trifluoromethyl)pyrimidine
CID 1046849
3-[1-(2,3-Difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine
CID 25257139
3-[1-(2,3-Difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine
CID 25257140
3-[1-(2,3-Difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-3-ylthiophen-2-yl)pyridin-2-amine
CID 25257374
3-[1-(2,3-Difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine
CID 25257376
5-[1-(Azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine
CID 25258273
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
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
CID 25258505
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl)pyridin-2-amine
CID 25258506
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepin-2-yl)pyridin-2-amine
CID 25258746
3-(1-(2,3-difluoro-4-methoxyphenyl)-1H-tetrazol-5-yl)-5-(4-methyl-5-(piperidin-4-yl)thiophen-2-yl)pyridin-2-amine
CID 25258747
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-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-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (CID 25258278) is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-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-(4-methyl-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-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is COc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4C)cnc2N)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?
The InChIKey is VUWXFZAINQODHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7OS/c1-11-9-26-6-5-17-13(11)8-18(33-17)12-7-14(21(25)27-10-12)22-28-29-30-31(22)15-3-4-16(32-2)20(24)19(15)23/h3-4,7-8,10-11,26H,5-6,9H2,1-2H3,(H2,25,27).
What are the key properties of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-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-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine has a molecular weight of 469.52 g/mol, XLogP of 3.57, 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-(4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is sourced from PubChem (CID 25258278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).