N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide

C20H21FN6OS — CID 142483454

IUPACN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3sc(C4CC4)nc3cc2F)n1)N(N)C(C)C
InChIInChI=1S/C20H21FN6OS/c1-10(2)27(23)18(22)14-4-3-5-17(24-14)26-19(28)12-8-16-15(9-13(12)21)25-20(29-16)11-6-7-11/h3-5,8-11,22H,6-7,23H2,1-2H3,(H,24,26,28)/b22-18-
InChIKeyNCCZJSCVKOLVLZ-PYCFMQQDSA-N
MW412.49 g/mol
LogP3.87
Rot. Bonds5

About N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide

N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide (PubChem CID 142483454) has the molecular formula C20H21FN6OS and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide
PubChem CID142483454
Molecular FormulaC20H21FN6OS
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC NameN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3sc(C4CC4)nc3cc2F)n1)N(N)C(C)C
InChIInChI=1S/C20H21FN6OS/c1-10(2)27(23)18(22)14-4-3-5-17(24-14)26-19(28)12-8-16-15(9-13(12)21)25-20(29-16)11-6-7-11/h3-5,8-11,22H,6-7,23H2,1-2H3,(H,24,26,28)/b22-18-
InChIKeyNCCZJSCVKOLVLZ-PYCFMQQDSA-N
XLogP3.87
TPSA107.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide (CID 142483454) is N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide is [H]/N=C(/c1cccc(NC(=O)c2cc3sc(C4CC4)nc3cc2F)n1)N(N)C(C)C.
What is the InChIKey of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide?
The InChIKey is NCCZJSCVKOLVLZ-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H21FN6OS/c1-10(2)27(23)18(22)14-4-3-5-17(24-14)26-19(28)12-8-16-15(9-13(12)21)25-20(29-16)11-6-7-11/h3-5,8-11,22H,6-7,23H2,1-2H3,(H,24,26,28)/b22-18-.
What are the key properties of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide?
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 142483454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).