5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine

C18H25N5S — CID 129343808

IUPAC5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine
SMILESNc1ccc(N[C@@H]2CCCN(Cc3cnc(C4CC4)s3)CC2)cn1
InChIInChI=1S/C18H25N5S/c19-17-6-5-15(10-20-17)22-14-2-1-8-23(9-7-14)12-16-11-21-18(24-16)13-3-4-13/h5-6,10-11,13-14,22H,1-4,7-9,12H2,(H2,19,20)/t14-/m1/s1
InChIKeyXPAFTWJAPURBJG-CQSZACIVSA-N
MW343.50 g/mol
LogP3.46
Rot. Bonds5

About 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine

5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine (PubChem CID 129343808) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine.

Molecular Properties

Compound Name5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine
PubChem CID129343808
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine
SMILESNc1ccc(N[C@@H]2CCCN(Cc3cnc(C4CC4)s3)CC2)cn1
InChIInChI=1S/C18H25N5S/c19-17-6-5-15(10-20-17)22-14-2-1-8-23(9-7-14)12-16-11-21-18(24-16)13-3-4-13/h5-6,10-11,13-14,22H,1-4,7-9,12H2,(H2,19,20)/t14-/m1/s1
InChIKeyXPAFTWJAPURBJG-CQSZACIVSA-N
XLogP3.46
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine?
The IUPAC name of 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine (CID 129343808) is 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine.
What is the SMILES notation for 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine?
The canonical SMILES for 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine is Nc1ccc(N[C@@H]2CCCN(Cc3cnc(C4CC4)s3)CC2)cn1.
What is the InChIKey of 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine?
The InChIKey is XPAFTWJAPURBJG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5S/c19-17-6-5-15(10-20-17)22-14-2-1-8-23(9-7-14)12-16-11-21-18(24-16)13-3-4-13/h5-6,10-11,13-14,22H,1-4,7-9,12H2,(H2,19,20)/t14-/m1/s1.
What are the key properties of 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine?
5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine has a molecular weight of 343.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]pyridine-2,5-diamine is sourced from PubChem (CID 129343808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).