(3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide

C15H21ClN6S — CID 137033667

IUPAC(3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
SMILESC[C@@H]1CN(C(=S)N/N=C2/CCNc3c(Cl)ccnc32)C[C@H](C)N1
InChIInChI=1S/C15H21ClN6S/c1-9-7-22(8-10(2)19-9)15(23)21-20-12-4-6-17-13-11(16)3-5-18-14(12)13/h3,5,9-10,17,19H,4,6-8H2,1-2H3,(H,21,23)/b20-12-/t9-,10+
InChIKeyWDASCGJNRKMDRN-UBSDPRFYSA-N
MW352.90 g/mol
LogP1.81
Rot. Bonds1

About (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide

(3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide (PubChem CID 137033667) has the molecular formula C15H21ClN6S and a molecular weight of 352.90 g/mol. Its IUPAC name is (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name(3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
PubChem CID137033667
Molecular FormulaC15H21ClN6S
Molecular Weight352.90 g/mol
Exact Mass352.12
IUPAC Name(3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
SMILESC[C@@H]1CN(C(=S)N/N=C2/CCNc3c(Cl)ccnc32)C[C@H](C)N1
InChIInChI=1S/C15H21ClN6S/c1-9-7-22(8-10(2)19-9)15(23)21-20-12-4-6-17-13-11(16)3-5-18-14(12)13/h3,5,9-10,17,19H,4,6-8H2,1-2H3,(H,21,23)/b20-12-/t9-,10+
InChIKeyWDASCGJNRKMDRN-UBSDPRFYSA-N
XLogP1.81
TPSA64.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.90
LogP ≤ 51.81
H-Bond Donors ≤ 53
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'}

Analyze (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide with MolForge

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Related Compounds

CID 9603268
CID 9603268
CID 126555599
CID 126555599
CID 126555908
CID 126555908
CID 135253768
CID 135253768
CID 137033666
CID 137033666
CID 137033740
CID 137033740
CID 137033756
CID 137033756
CID 137086858
CID 137086858
CID 137086861
CID 137086861
CID 137086864
CID 137086864
CID 137086866
CID 137086866
CID 137086867
CID 137086867

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide?
The IUPAC name of (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide (CID 137033667) is (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide.
What is the SMILES notation for (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide?
The canonical SMILES for (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide is C[C@@H]1CN(C(=S)N/N=C2/CCNc3c(Cl)ccnc32)C[C@H](C)N1.
What is the InChIKey of (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide?
The InChIKey is WDASCGJNRKMDRN-UBSDPRFYSA-N. The full InChI is InChI=1S/C15H21ClN6S/c1-9-7-22(8-10(2)19-9)15(23)21-20-12-4-6-17-13-11(16)3-5-18-14(12)13/h3,5,9-10,17,19H,4,6-8H2,1-2H3,(H,21,23)/b20-12-/t9-,10+.
What are the key properties of (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide?
(3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide has a molecular weight of 352.90 g/mol, XLogP of 1.81, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide is sourced from PubChem (CID 137033667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).