6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

C21H23N3O2S — CID 1025267

IUPAC6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1
InChIInChI=1S/C21H23N3O2S/c1-26-15-10-8-14(9-11-15)23-20(25)19-18(22)16-12-13-6-4-2-3-5-7-17(13)24-21(16)27-19/h8-12H,2-7,22H2,1H3,(H,23,25)
InChIKeyMPZCYDCUUJJHOQ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.80
Rot. Bonds3

About 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 1025267) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID1025267
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1
InChIInChI=1S/C21H23N3O2S/c1-26-15-10-8-14(9-11-15)23-20(25)19-18(22)16-12-13-6-4-2-3-5-7-17(13)24-21(16)27-19/h8-12H,2-7,22H2,1H3,(H,23,25)
InChIKeyMPZCYDCUUJJHOQ-UHFFFAOYSA-N
XLogP4.80
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

VU0152100
CID 864492
VU0152099
CID 1541501
Org-41841
CID 9887381
PMID22266036C9a
CID 16118119
PMID22266036C12e
CID 16118537
5-(4-Methoxyphenyl)-13-((prop-2-yn-1-yl)amino)-8-thia-3,5,10-triazatricyclo(7.4.0.0^(2,7))trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634102
5-(4-Methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585406
3-amino-N-cyclopropyl-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3324427
3-amino-N-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 689989
2-Methyl-benzothiazole-6-carboxylic acid (4-methoxy-phenyl)-amide
CID 1085963
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(4-methoxyphenyl)methanone
CID 698706
3-amino-N-cyclohexyl-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 713424

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide (CID 1025267) is 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1.
What is the InChIKey of 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is MPZCYDCUUJJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-26-15-10-8-14(9-11-15)23-20(25)19-18(22)16-12-13-6-4-2-3-5-7-17(13)24-21(16)27-19/h8-12H,2-7,22H2,1H3,(H,23,25).
What are the key properties of 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-methoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 1025267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).