4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide

C20H25ClN6OS — CID 58864157

IUPAC4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)N[C@H]3CCCCNC3=S)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C20H25ClN6OS/c21-13-4-5-14-16(11-13)24-18(22)12-17(14)26-7-9-27(10-8-26)20(28)25-15-3-1-2-6-23-19(15)29/h4-5,11-12,15H,1-3,6-10H2,(H2,22,24)(H,23,29)(H,25,28)/t15-/m0/s1
InChIKeyYIYSBHGPUBCDRR-HNNXBMFYSA-N
MW432.98 g/mol
LogP2.77
Rot. Bonds2

About 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide

4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide (PubChem CID 58864157) has the molecular formula C20H25ClN6OS and a molecular weight of 432.98 g/mol. Its IUPAC name is 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide
PubChem CID58864157
Molecular FormulaC20H25ClN6OS
Molecular Weight432.98 g/mol
Exact Mass432.15
IUPAC Name4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)N[C@H]3CCCCNC3=S)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C20H25ClN6OS/c21-13-4-5-14-16(11-13)24-18(22)12-17(14)26-7-9-27(10-8-26)20(28)25-15-3-1-2-6-23-19(15)29/h4-5,11-12,15H,1-3,6-10H2,(H2,22,24)(H,23,29)(H,25,28)/t15-/m0/s1
InChIKeyYIYSBHGPUBCDRR-HNNXBMFYSA-N
XLogP2.77
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N,N-dimethyl-2-oxoazepane-1-carboxamide
CID 21101601
4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide
CID 58864173
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide
CID 10480006
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-4-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
CID 10436282
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(2-hydroxypropyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
CID 10050604
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide
CID 10007346
4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide
CID 21101675
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-1-(benzenesulfonyl)-2-oxoazepan-3-yl]piperazine-1-carboxamide
CID 10370483
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]piperazine-1-carboxamide
CID 10391531
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]piperazine-1-carboxamide
CID 58864186
4-(7-chloroquinolin-4-yl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazine-1-carboxamide
CID 58864149
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 21101669

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide (CID 58864157) is 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide is Nc1cc(N2CCN(C(=O)N[C@H]3CCCCNC3=S)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide?
The InChIKey is YIYSBHGPUBCDRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25ClN6OS/c21-13-4-5-14-16(11-13)24-18(22)12-17(14)26-7-9-27(10-8-26)20(28)25-15-3-1-2-6-23-19(15)29/h4-5,11-12,15H,1-3,6-10H2,(H2,22,24)(H,23,29)(H,25,28)/t15-/m0/s1.
What are the key properties of 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide?
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 58864157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).