(2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide

C21H26N6O2S — CID 125004677

IUPAC(2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@H]3CN(C(=O)c4ccn(C(C)C)n4)CCN3C)cc2s1
InChIInChI=1S/C21H26N6O2S/c1-13(2)27-8-7-17(24-27)21(29)26-10-9-25(4)18(12-26)20(28)23-15-5-6-16-19(11-15)30-14(3)22-16/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,23,28)/t18-/m1/s1
InChIKeyTUELZAIQEHDJJC-GOSISDBHSA-N
MW426.55 g/mol
LogP2.78
Rot. Bonds4

About (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide

(2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide (PubChem CID 125004677) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide
PubChem CID125004677
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name(2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@H]3CN(C(=O)c4ccn(C(C)C)n4)CCN3C)cc2s1
InChIInChI=1S/C21H26N6O2S/c1-13(2)27-8-7-17(24-27)21(29)26-10-9-25(4)18(12-26)20(28)23-15-5-6-16-19(11-15)30-14(3)22-16/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,23,28)/t18-/m1/s1
InChIKeyTUELZAIQEHDJJC-GOSISDBHSA-N
XLogP2.78
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(cyclopropanecarbonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 26115537
(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 114996370
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363
3,7-dimethyl-N-(2-methyl-1,3-benzothiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 136548736
N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazolidine-4-carboxamide
CID 43702559
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
1-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-3-carboxamide
CID 42110934
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide (CID 125004677) is (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide is Cc1nc2ccc(NC(=O)[C@H]3CN(C(=O)c4ccn(C(C)C)n4)CCN3C)cc2s1.
What is the InChIKey of (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide?
The InChIKey is TUELZAIQEHDJJC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-13(2)27-8-7-17(24-27)21(29)26-10-9-25(4)18(12-26)20(28)23-15-5-6-16-19(11-15)30-14(3)22-16/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,23,28)/t18-/m1/s1.
What are the key properties of (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide?
(2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-(1-propan-2-ylpyrazole-3-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 125004677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).