N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide

C22H25ClN4O2S — CID 155807000

IUPACN-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1cc(C(=O)NC(C)(C)C)[nH]c1-2
InChIInChI=1S/C22H25ClN4O2S/c1-22(2,3)27-20(28)15-10-12-6-5-7-17-19(18(12)24-15)26-21(30-17)25-14-11-13(23)8-9-16(14)29-4/h8-11,24H,5-7H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyGKXTYGNBQZAQFR-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.56
Rot. Bonds4

About N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide

N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide (PubChem CID 155807000) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide
PubChem CID155807000
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1cc(C(=O)NC(C)(C)C)[nH]c1-2
InChIInChI=1S/C22H25ClN4O2S/c1-22(2,3)27-20(28)15-10-12-6-5-7-17-19(18(12)24-15)26-21(30-17)25-14-11-13(23)8-9-16(14)29-4/h8-11,24H,5-7H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyGKXTYGNBQZAQFR-UHFFFAOYSA-N
XLogP5.56
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide?
The IUPAC name of N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide (CID 155807000) is N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide?
The canonical SMILES for N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide is COc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1cc(C(=O)NC(C)(C)C)[nH]c1-2.
What is the InChIKey of N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide?
The InChIKey is GKXTYGNBQZAQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-22(2,3)27-20(28)15-10-12-6-5-7-17-19(18(12)24-15)26-21(30-17)25-14-11-13(23)8-9-16(14)29-4/h8-11,24H,5-7H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide?
N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide has a molecular weight of 444.99 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(5-chloro-2-methoxyanilino)-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxamide is sourced from PubChem (CID 155807000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).