3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide

C21H27ClN6OS — CID 174367616

IUPAC3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide
SMILESC=Nc1ccc(Sc2cnc(N3CCC(C)(CN)CC3)cn2)c(Cl)c1C(=O)N(C)C
InChIInChI=1S/C21H27ClN6OS/c1-21(13-23)7-9-28(10-8-21)16-11-26-17(12-25-16)30-15-6-5-14(24-2)18(19(15)22)20(29)27(3)4/h5-6,11-12H,2,7-10,13,23H2,1,3-4H3
InChIKeyPTODDKDYIPBRRO-UHFFFAOYSA-N
MW447.01 g/mol
LogP3.88
Rot. Bonds6

About 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide

3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide (PubChem CID 174367616) has the molecular formula C21H27ClN6OS and a molecular weight of 447.01 g/mol. Its IUPAC name is 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide.

Molecular Properties

Compound Name3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide
PubChem CID174367616
Molecular FormulaC21H27ClN6OS
Molecular Weight447.01 g/mol
Exact Mass446.17
IUPAC Name3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide
SMILESC=Nc1ccc(Sc2cnc(N3CCC(C)(CN)CC3)cn2)c(Cl)c1C(=O)N(C)C
InChIInChI=1S/C21H27ClN6OS/c1-21(13-23)7-9-28(10-8-21)16-11-26-17(12-25-16)30-15-6-5-14(24-2)18(19(15)22)20(29)27(3)4/h5-6,11-12H,2,7-10,13,23H2,1,3-4H3
InChIKeyPTODDKDYIPBRRO-UHFFFAOYSA-N
XLogP3.88
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide?
The IUPAC name of 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide (CID 174367616) is 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide.
What is the SMILES notation for 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide?
The canonical SMILES for 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide is C=Nc1ccc(Sc2cnc(N3CCC(C)(CN)CC3)cn2)c(Cl)c1C(=O)N(C)C.
What is the InChIKey of 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide?
The InChIKey is PTODDKDYIPBRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6OS/c1-21(13-23)7-9-28(10-8-21)16-11-26-17(12-25-16)30-15-6-5-14(24-2)18(19(15)22)20(29)27(3)4/h5-6,11-12H,2,7-10,13,23H2,1,3-4H3.
What are the key properties of 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide?
3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide has a molecular weight of 447.01 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide is sourced from PubChem (CID 174367616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).