2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

C23H29N3OS — CID 8773980

IUPAC2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCC(C)Cc1ccc([C@@H](C)NCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C23H29N3OS/c1-15(2)12-17-8-10-18(11-9-17)16(3)24-14-19-13-22(27)26-20-6-4-5-7-21(20)28-23(26)25-19/h8-11,13,15-16,24H,4-7,12,14H2,1-3H3/t16-/m1/s1
InChIKeyRVDCTIJCKPWNAB-MRXNPFEDSA-N
MW395.57 g/mol
LogP4.68
Rot. Bonds6

About 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 8773980) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID8773980
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCC(C)Cc1ccc([C@@H](C)NCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C23H29N3OS/c1-15(2)12-17-8-10-18(11-9-17)16(3)24-14-19-13-22(27)26-20-6-4-5-7-21(20)28-23(26)25-19/h8-11,13,15-16,24H,4-7,12,14H2,1-3H3/t16-/m1/s1
InChIKeyRVDCTIJCKPWNAB-MRXNPFEDSA-N
XLogP4.68
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 8773980) is 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is CC(C)Cc1ccc([C@@H](C)NCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is RVDCTIJCKPWNAB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-15(2)12-17-8-10-18(11-9-17)16(3)24-14-19-13-22(27)26-20-6-4-5-7-21(20)28-23(26)25-19/h8-11,13,15-16,24H,4-7,12,14H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 395.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 8773980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).