N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide

C31H45N5O3S — CID 56592320

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide
SMILESCC(C)N1CCN(c2cccc(C3CC(C)(C)c4cc(C(=O)NCCN5CCS(=O)(=O)CC5)ccc4N3)c2)CC1
InChIInChI=1S/C31H45N5O3S/c1-23(2)35-12-14-36(15-13-35)26-7-5-6-24(20-26)29-22-31(3,4)27-21-25(8-9-28(27)33-29)30(37)32-10-11-34-16-18-40(38,39)19-17-34/h5-9,20-21,23,29,33H,10-19,22H2,1-4H3,(H,32,37)
InChIKeyOASYOZHIPJGVKF-UHFFFAOYSA-N
MW567.80 g/mol
LogP3.51
Rot. Bonds7

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide (PubChem CID 56592320) has the molecular formula C31H45N5O3S and a molecular weight of 567.80 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide
PubChem CID56592320
Molecular FormulaC31H45N5O3S
Molecular Weight567.80 g/mol
Exact Mass567.32
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide
SMILESCC(C)N1CCN(c2cccc(C3CC(C)(C)c4cc(C(=O)NCCN5CCS(=O)(=O)CC5)ccc4N3)c2)CC1
InChIInChI=1S/C31H45N5O3S/c1-23(2)35-12-14-36(15-13-35)26-7-5-6-24(20-26)29-22-31(3,4)27-21-25(8-9-28(27)33-29)30(37)32-10-11-34-16-18-40(38,39)19-17-34/h5-9,20-21,23,29,33H,10-19,22H2,1-4H3,(H,32,37)
InChIKeyOASYOZHIPJGVKF-UHFFFAOYSA-N
XLogP3.51
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.80
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide with MolForge

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Related Compounds

4,4-dimethyl-N-methylsulfonyl-2-(3-morpholin-4-ylphenyl)-2,3-dihydro-1H-quinoline-7-carboxamide
CID 59053565
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 46410385
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 53089588
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
4,4-dimethyl-N-methylsulfonyl-2-(5-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1H-quinoline-6-carboxamide
CID 59053506
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
1-ethyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzotriazole-5-carboxamide
CID 30900310
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 42266695
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
CID 46462236
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 54861059
1-acetyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 46412762
2,3-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-5-carboxamide
CID 46412846

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide (CID 56592320) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide is CC(C)N1CCN(c2cccc(C3CC(C)(C)c4cc(C(=O)NCCN5CCS(=O)(=O)CC5)ccc4N3)c2)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide?
The InChIKey is OASYOZHIPJGVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O3S/c1-23(2)35-12-14-36(15-13-35)26-7-5-6-24(20-26)29-22-31(3,4)27-21-25(8-9-28(27)33-29)30(37)32-10-11-34-16-18-40(38,39)19-17-34/h5-9,20-21,23,29,33H,10-19,22H2,1-4H3,(H,32,37).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide has a molecular weight of 567.80 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4,4-dimethyl-2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,3-dihydro-1H-quinoline-6-carboxamide is sourced from PubChem (CID 56592320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).