6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide

C17H17FN6O2S — CID 87426843

IUPAC6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide
SMILESC[C@H](CC=O)N(N)c1nc(Nc2ccc3ncsc3c2)c(C(N)=O)cc1F
InChIInChI=1S/C17H17FN6O2S/c1-9(4-5-25)24(20)17-12(18)7-11(15(19)26)16(23-17)22-10-2-3-13-14(6-10)27-8-21-13/h2-3,5-9H,4,20H2,1H3,(H2,19,26)(H,22,23)/t9-/m1/s1
InChIKeyZOHAAUNGTYQXQQ-SECBINFHSA-N
MW388.43 g/mol
LogP2.33
Rot. Bonds7

About 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide

6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide (PubChem CID 87426843) has the molecular formula C17H17FN6O2S and a molecular weight of 388.43 g/mol. Its IUPAC name is 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide
PubChem CID87426843
Molecular FormulaC17H17FN6O2S
Molecular Weight388.43 g/mol
Exact Mass388.11
IUPAC Name6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide
SMILESC[C@H](CC=O)N(N)c1nc(Nc2ccc3ncsc3c2)c(C(N)=O)cc1F
InChIInChI=1S/C17H17FN6O2S/c1-9(4-5-25)24(20)17-12(18)7-11(15(19)26)16(23-17)22-10-2-3-13-14(6-10)27-8-21-13/h2-3,5-9H,4,20H2,1H3,(H2,19,26)(H,22,23)/t9-/m1/s1
InChIKeyZOHAAUNGTYQXQQ-SECBINFHSA-N
XLogP2.33
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide?
The IUPAC name of 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide (CID 87426843) is 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide is C[C@H](CC=O)N(N)c1nc(Nc2ccc3ncsc3c2)c(C(N)=O)cc1F.
What is the InChIKey of 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide?
The InChIKey is ZOHAAUNGTYQXQQ-SECBINFHSA-N. The full InChI is InChI=1S/C17H17FN6O2S/c1-9(4-5-25)24(20)17-12(18)7-11(15(19)26)16(23-17)22-10-2-3-13-14(6-10)27-8-21-13/h2-3,5-9H,4,20H2,1H3,(H2,19,26)(H,22,23)/t9-/m1/s1.
What are the key properties of 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide?
6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 87426843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).