N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

C20H29N6O2S+ — CID 176678548

IUPACN-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESCC1=C[N+](C)(C)c2ncnc(N3C=C(C(=O)NC(C)[C@H]4C[C@@H](O)CN4)SCC3)c21
InChIInChI=1S/C20H28N6O2S/c1-12-10-26(3,4)19-17(12)18(22-11-23-19)25-5-6-29-16(9-25)20(28)24-13(2)15-7-14(27)8-21-15/h9-11,13-15,21,27H,5-8H2,1-4H3/p+1/t13?,14-,15-/m1/s1
InChIKeyXDNVMPHSKADLKH-JVIGXAJISA-O
MW417.56 g/mol
LogP1.04
Rot. Bonds4

About N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (PubChem CID 176678548) has the molecular formula C20H29N6O2S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
PubChem CID176678548
Molecular FormulaC20H29N6O2S+
Molecular Weight417.56 g/mol
Exact Mass417.21
IUPAC NameN-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESCC1=C[N+](C)(C)c2ncnc(N3C=C(C(=O)NC(C)[C@H]4C[C@@H](O)CN4)SCC3)c21
InChIInChI=1S/C20H28N6O2S/c1-12-10-26(3,4)19-17(12)18(22-11-23-19)25-5-6-29-16(9-25)20(28)24-13(2)15-7-14(27)8-21-15/h9-11,13-15,21,27H,5-8H2,1-4H3/p+1/t13?,14-,15-/m1/s1
InChIKeyXDNVMPHSKADLKH-JVIGXAJISA-O
XLogP1.04
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen
CID 170739523
N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 174180448
1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone
CID 176678522
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678418
N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678246
(2R,4S)-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 28943404
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 30273244
6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
CID 170739483
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)piperidine-4-carboxamide
CID 55397767
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126619720
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 119675992

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The IUPAC name of N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (CID 176678548) is N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.
What is the SMILES notation for N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The canonical SMILES for N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is CC1=C[N+](C)(C)c2ncnc(N3C=C(C(=O)NC(C)[C@H]4C[C@@H](O)CN4)SCC3)c21.
What is the InChIKey of N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The InChIKey is XDNVMPHSKADLKH-JVIGXAJISA-O. The full InChI is InChI=1S/C20H28N6O2S/c1-12-10-26(3,4)19-17(12)18(22-11-23-19)25-5-6-29-16(9-25)20(28)24-13(2)15-7-14(27)8-21-15/h9-11,13-15,21,27H,5-8H2,1-4H3/p+1/t13?,14-,15-/m1/s1.
What are the key properties of N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 176678548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).