(2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide

C18H23N5OS — CID 165404810

IUPAC(2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide
SMILESCc1cc2c(-c3nc(NC(=O)[C@H](N)C(C)(C)C)sc3C)ccnc2[nH]1
InChIInChI=1S/C18H23N5OS/c1-9-8-12-11(6-7-20-15(12)21-9)13-10(2)25-17(22-13)23-16(24)14(19)18(3,4)5/h6-8,14H,19H2,1-5H3,(H,20,21)(H,22,23,24)/t14-/m0/s1
InChIKeyDNEUXYGPFCRZGE-AWEZNQCLSA-N
MW357.48 g/mol
LogP3.62
Rot. Bonds3

About (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide

(2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 165404810) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID165404810
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name(2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide
SMILESCc1cc2c(-c3nc(NC(=O)[C@H](N)C(C)(C)C)sc3C)ccnc2[nH]1
InChIInChI=1S/C18H23N5OS/c1-9-8-12-11(6-7-20-15(12)21-9)13-10(2)25-17(22-13)23-16(24)14(19)18(3,4)5/h6-8,14H,19H2,1-5H3,(H,20,21)(H,22,23,24)/t14-/m0/s1
InChIKeyDNEUXYGPFCRZGE-AWEZNQCLSA-N
XLogP3.62
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide (CID 165404810) is (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide is Cc1cc2c(-c3nc(NC(=O)[C@H](N)C(C)(C)C)sc3C)ccnc2[nH]1.
What is the InChIKey of (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is DNEUXYGPFCRZGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-9-8-12-11(6-7-20-15(12)21-9)13-10(2)25-17(22-13)23-16(24)14(19)18(3,4)5/h6-8,14H,19H2,1-5H3,(H,20,21)(H,22,23,24)/t14-/m0/s1.
What are the key properties of (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide?
(2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 357.48 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3,3-dimethyl-N-[5-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 165404810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).