3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one

C16H20ClN5OS — CID 175657223

IUPAC3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one
SMILESCc1cnc(Nc2nccnc2C2CCN(C(=O)CCCl)CC2)s1
InChIInChI=1S/C16H20ClN5OS/c1-11-10-20-16(24-11)21-15-14(18-6-7-19-15)12-3-8-22(9-4-12)13(23)2-5-17/h6-7,10,12H,2-5,8-9H2,1H3,(H,19,20,21)
InChIKeyNURNICYVPPRACH-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.32
Rot. Bonds5

About 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one

3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 175657223) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one
PubChem CID175657223
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one
SMILESCc1cnc(Nc2nccnc2C2CCN(C(=O)CCCl)CC2)s1
InChIInChI=1S/C16H20ClN5OS/c1-11-10-20-16(24-11)21-15-14(18-6-7-19-15)12-3-8-22(9-4-12)13(23)2-5-17/h6-7,10,12H,2-5,8-9H2,1H3,(H,19,20,21)
InChIKeyNURNICYVPPRACH-UHFFFAOYSA-N
XLogP3.32
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one (CID 175657223) is 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one is Cc1cnc(Nc2nccnc2C2CCN(C(=O)CCCl)CC2)s1.
What is the InChIKey of 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is NURNICYVPPRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS/c1-11-10-20-16(24-11)21-15-14(18-6-7-19-15)12-3-8-22(9-4-12)13(23)2-5-17/h6-7,10,12H,2-5,8-9H2,1H3,(H,19,20,21).
What are the key properties of 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one?
3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 365.89 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 175657223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).