(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide

C22H26ClN5OS — CID 10388712

IUPAC(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(C)(C)C)cc2s1
InChIInChI=1S/C22H26ClN5OS/c1-14-13-27(19-16(23)6-5-9-24-19)10-11-28(14)21(29)26-20-25-17-8-7-15(22(2,3)4)12-18(17)30-20/h5-9,12,14H,10-11,13H2,1-4H3,(H,25,26,29)/t14-/m1/s1
InChIKeyWTRVDXNKAMKKNB-CQSZACIVSA-N
MW444.00 g/mol
LogP5.38
Rot. Bonds2

About (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide

(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide (PubChem CID 10388712) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
PubChem CID10388712
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(C)(C)C)cc2s1
InChIInChI=1S/C22H26ClN5OS/c1-14-13-27(19-16(23)6-5-9-24-19)10-11-28(14)21(29)26-20-25-17-8-7-15(22(2,3)4)12-18(17)30-20/h5-9,12,14H,10-11,13H2,1-4H3,(H,25,26,29)/t14-/m1/s1
InChIKeyWTRVDXNKAMKKNB-CQSZACIVSA-N
XLogP5.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide (CID 10388712) is (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(C(C)(C)C)cc2s1.
What is the InChIKey of (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is WTRVDXNKAMKKNB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-14-13-27(19-16(23)6-5-9-24-19)10-11-28(14)21(29)26-20-25-17-8-7-15(22(2,3)4)12-18(17)30-20/h5-9,12,14H,10-11,13H2,1-4H3,(H,25,26,29)/t14-/m1/s1.
What are the key properties of (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10388712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).