(3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C20H23N5O2S — CID 97105497

IUPAC(3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SC[C@@H](C(=O)NCc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C20H23N5O2S/c1-20(2,3)15-8-17(26)25-10-12(11-28-19(25)24-15)18(27)21-9-16-22-13-6-4-5-7-14(13)23-16/h4-8,12H,9-11H2,1-3H3,(H,21,27)(H,22,23)/t12-/m0/s1
InChIKeyBWDDOWUFWPBSIT-LBPRGKRZSA-N
MW397.50 g/mol
LogP2.46
Rot. Bonds3

About (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

(3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 97105497) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID97105497
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name(3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SC[C@@H](C(=O)NCc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C20H23N5O2S/c1-20(2,3)15-8-17(26)25-10-12(11-28-19(25)24-15)18(27)21-9-16-22-13-6-4-5-7-14(13)23-16/h4-8,12H,9-11H2,1-3H3,(H,21,27)(H,22,23)/t12-/m0/s1
InChIKeyBWDDOWUFWPBSIT-LBPRGKRZSA-N
XLogP2.46
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide with MolForge

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Related Compounds

N-benzyl-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572748
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CID 97105551
8-tert-butyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572977
8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572934
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3-amino-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 97105497) is (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CC(C)(C)c1cc(=O)n2c(n1)SC[C@@H](C(=O)NCc1nc3ccccc3[nH]1)C2.
What is the InChIKey of (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is BWDDOWUFWPBSIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-20(2,3)15-8-17(26)25-10-12(11-28-19(25)24-15)18(27)21-9-16-22-13-6-4-5-7-14(13)23-16/h4-8,12H,9-11H2,1-3H3,(H,21,27)(H,22,23)/t12-/m0/s1.
What are the key properties of (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
(3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1H-benzimidazol-2-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 97105497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).