4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide

C19H23ClN6O4S — CID 58864173

IUPAC4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)NC3CS(=O)(=O)CCNC3=O)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C19H23ClN6O4S/c20-12-1-2-13-14(9-12)23-17(21)10-16(13)25-4-6-26(7-5-25)19(28)24-15-11-31(29,30)8-3-22-18(15)27/h1-2,9-10,15H,3-8,11H2,(H2,21,23)(H,22,27)(H,24,28)
InChIKeyBORQOLSRSYUYRR-UHFFFAOYSA-N
MW466.95 g/mol
LogP0.22
Rot. Bonds2

About 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide

4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide (PubChem CID 58864173) has the molecular formula C19H23ClN6O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide
PubChem CID58864173
Molecular FormulaC19H23ClN6O4S
Molecular Weight466.95 g/mol
Exact Mass466.12
IUPAC Name4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)NC3CS(=O)(=O)CCNC3=O)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C19H23ClN6O4S/c20-12-1-2-13-14(9-12)23-17(21)10-16(13)25-4-6-26(7-5-25)19(28)24-15-11-31(29,30)8-3-22-18(15)27/h1-2,9-10,15H,3-8,11H2,(H2,21,23)(H,22,27)(H,24,28)
InChIKeyBORQOLSRSYUYRR-UHFFFAOYSA-N
XLogP0.22
TPSA137.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide (CID 58864173) is 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide is Nc1cc(N2CCN(C(=O)NC3CS(=O)(=O)CCNC3=O)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide?
The InChIKey is BORQOLSRSYUYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O4S/c20-12-1-2-13-14(9-12)23-17(21)10-16(13)25-4-6-26(7-5-25)19(28)24-15-11-31(29,30)8-3-22-18(15)27/h1-2,9-10,15H,3-8,11H2,(H2,21,23)(H,22,27)(H,24,28).
What are the key properties of 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide?
4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 58864173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).