N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide

C20H22ClN5OS — CID 135253728

IUPACN-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide
SMILESCC1CN(c2ccccc2)CCN1C(=S)N/N=C1/CCOc2c(Cl)ccnc21
InChIInChI=1S/C20H22ClN5OS/c1-14-13-25(15-5-3-2-4-6-15)10-11-26(14)20(28)24-23-17-8-12-27-19-16(21)7-9-22-18(17)19/h2-7,9,14H,8,10-13H2,1H3,(H,24,28)/b23-17-
InChIKeyWSNLCUMNAVJHEA-QJOMJCCJSA-N
MW415.95 g/mol
LogP3.31
Rot. Bonds2

About N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide

N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide (PubChem CID 135253728) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide
PubChem CID135253728
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide
SMILESCC1CN(c2ccccc2)CCN1C(=S)N/N=C1/CCOc2c(Cl)ccnc21
InChIInChI=1S/C20H22ClN5OS/c1-14-13-25(15-5-3-2-4-6-15)10-11-26(14)20(28)24-23-17-8-12-27-19-16(21)7-9-22-18(17)19/h2-7,9,14H,8,10-13H2,1H3,(H,24,28)/b23-17-
InChIKeyWSNLCUMNAVJHEA-QJOMJCCJSA-N
XLogP3.31
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide (CID 135253728) is N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide is CC1CN(c2ccccc2)CCN1C(=S)N/N=C1/CCOc2c(Cl)ccnc21.
What is the InChIKey of N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide?
The InChIKey is WSNLCUMNAVJHEA-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-14-13-25(15-5-3-2-4-6-15)10-11-26(14)20(28)24-23-17-8-12-27-19-16(21)7-9-22-18(17)19/h2-7,9,14H,8,10-13H2,1H3,(H,24,28)/b23-17-.
What are the key properties of N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide?
N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide has a molecular weight of 415.95 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 135253728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).