(3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone

C21H21ClFN5OS — CID 87538648

IUPAC(3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2cccc(Nc3nccs3)n2)CCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C21H21ClFN5OS/c1-14-12-27(9-10-28(14)20(29)16-5-3-6-17(22)19(16)23)13-15-4-2-7-18(25-15)26-21-24-8-11-30-21/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,25,26)/t14-/m1/s1
InChIKeySUSIWNKFKPPXEG-CQSZACIVSA-N
MW445.95 g/mol
LogP4.42
Rot. Bonds5

About (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 87538648) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID87538648
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
IUPAC Name(3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2cccc(Nc3nccs3)n2)CCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C21H21ClFN5OS/c1-14-12-27(9-10-28(14)20(29)16-5-3-6-17(22)19(16)23)13-15-4-2-7-18(25-15)26-21-24-8-11-30-21/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,25,26)/t14-/m1/s1
InChIKeySUSIWNKFKPPXEG-CQSZACIVSA-N
XLogP4.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 87538648) is (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone is C[C@@H]1CN(Cc2cccc(Nc3nccs3)n2)CCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is SUSIWNKFKPPXEG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClFN5OS/c1-14-12-27(9-10-28(14)20(29)16-5-3-6-17(22)19(16)23)13-15-4-2-7-18(25-15)26-21-24-8-11-30-21/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,25,26)/t14-/m1/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 445.95 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(2R)-2-methyl-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87538648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).