N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

C25H37N7O3S — CID 25096169

IUPACN-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)cs1
InChIInChI=1S/C25H37N7O3S/c1-15-11-31(16(2)10-30(15)12-18-6-8-35-9-7-18)24(34)32-13-19-21(25(32,4)5)28-29-22(19)27-23(33)20-14-36-17(3)26-20/h14-16,18H,6-13H2,1-5H3,(H2,27,28,29,33)/t15-,16+/m1/s1
InChIKeyMVMSOZYFEJAMDJ-CVEARBPZSA-N
MW515.68 g/mol
LogP3.42
Rot. Bonds4

About N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 25096169) has the molecular formula C25H37N7O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID25096169
Molecular FormulaC25H37N7O3S
Molecular Weight515.68 g/mol
Exact Mass515.27
IUPAC NameN-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)cs1
InChIInChI=1S/C25H37N7O3S/c1-15-11-31(16(2)10-30(15)12-18-6-8-35-9-7-18)24(34)32-13-19-21(25(32,4)5)28-29-22(19)27-23(33)20-14-36-17(3)26-20/h14-16,18H,6-13H2,1-5H3,(H2,27,28,29,33)/t15-,16+/m1/s1
InChIKeyMVMSOZYFEJAMDJ-CVEARBPZSA-N
XLogP3.42
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide (CID 25096169) is N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)cs1.
What is the InChIKey of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is MVMSOZYFEJAMDJ-CVEARBPZSA-N. The full InChI is InChI=1S/C25H37N7O3S/c1-15-11-31(16(2)10-30(15)12-18-6-8-35-9-7-18)24(34)32-13-19-21(25(32,4)5)28-29-22(19)27-23(33)20-14-36-17(3)26-20/h14-16,18H,6-13H2,1-5H3,(H2,27,28,29,33)/t15-,16+/m1/s1.
What are the key properties of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25096169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).