N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H29N5O3S — CID 134600368

IUPACN-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)NC3CCCC3NC(C)=O)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C30H29N5O3S/c1-17-16-21(38-20-8-5-4-6-9-20)12-13-24(17)35-18(2)32-27-26-25(35)14-15-31-30(26)39-28(27)29(37)34-23-11-7-10-22(23)33-19(3)36/h4-6,8-9,12-16,22-23,32H,2,7,10-11H2,1,3H3,(H,33,36)(H,34,37)
InChIKeyVYZSGHGUUCTESR-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.15
Rot. Bonds6

About N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 134600368) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID134600368
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC NameN-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)NC3CCCC3NC(C)=O)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C30H29N5O3S/c1-17-16-21(38-20-8-5-4-6-9-20)12-13-24(17)35-18(2)32-27-26-25(35)14-15-31-30(26)39-28(27)29(37)34-23-11-7-10-22(23)33-19(3)36/h4-6,8-9,12-16,22-23,32H,2,7,10-11H2,1,3H3,(H,33,36)(H,34,37)
InChIKeyVYZSGHGUUCTESR-UHFFFAOYSA-N
XLogP5.15
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 134600368) is N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=c1[nH]c2c(C(=O)NC3CCCC3NC(C)=O)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is VYZSGHGUUCTESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-17-16-21(38-20-8-5-4-6-9-20)12-13-24(17)35-18(2)32-27-26-25(35)14-15-31-30(26)39-28(27)29(37)34-23-11-7-10-22(23)33-19(3)36/h4-6,8-9,12-16,22-23,32H,2,7,10-11H2,1,3H3,(H,33,36)(H,34,37).
What are the key properties of N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 134600368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).