6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide

C20H25N7O2S — CID 123172234

IUPAC6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide
SMILES[H]/N=C(/C(/C=N/C)NC(=O)c1cccc(-c2ncc(CN)s2)n1)N1CCC(C)(C)C1=O
InChIInChI=1S/C20H25N7O2S/c1-20(2)7-8-27(19(20)29)16(22)15(11-23-3)26-17(28)13-5-4-6-14(25-13)18-24-10-12(9-21)30-18/h4-6,10-11,15,22H,7-9,21H2,1-3H3,(H,26,28)/b22-16-,23-11+
InChIKeyJUSTYZKFMGCTJE-HJTTYEOBSA-N
MW427.53 g/mol
LogP1.70
Rot. Bonds6

About 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide

6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide (PubChem CID 123172234) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide
PubChem CID123172234
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC Name6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide
SMILES[H]/N=C(/C(/C=N/C)NC(=O)c1cccc(-c2ncc(CN)s2)n1)N1CCC(C)(C)C1=O
InChIInChI=1S/C20H25N7O2S/c1-20(2)7-8-27(19(20)29)16(22)15(11-23-3)26-17(28)13-5-4-6-14(25-13)18-24-10-12(9-21)30-18/h4-6,10-11,15,22H,7-9,21H2,1-3H3,(H,26,28)/b22-16-,23-11+
InChIKeyJUSTYZKFMGCTJE-HJTTYEOBSA-N
XLogP1.70
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide (CID 123172234) is 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide is [H]/N=C(/C(/C=N/C)NC(=O)c1cccc(-c2ncc(CN)s2)n1)N1CCC(C)(C)C1=O.
What is the InChIKey of 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is JUSTYZKFMGCTJE-HJTTYEOBSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-20(2)7-8-27(19(20)29)16(22)15(11-23-3)26-17(28)13-5-4-6-14(25-13)18-24-10-12(9-21)30-18/h4-6,10-11,15,22H,7-9,21H2,1-3H3,(H,26,28)/b22-16-,23-11+.
What are the key properties of 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide?
6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-[1-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-imino-3-methyliminopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123172234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).