1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C22H32N4OS — CID 1463171

IUPAC1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C(C)(C)C)nc3sc4c(c23)CC[C@H](C)C4)CC1
InChIInChI=1S/C22H32N4OS/c1-6-17(27)25-9-11-26(12-10-25)19-18-15-8-7-14(2)13-16(15)28-20(18)24-21(23-19)22(3,4)5/h14H,6-13H2,1-5H3/t14-/m0/s1
InChIKeyRODJLFGKSSGKAC-AWEZNQCLSA-N
MW400.59 g/mol
LogP4.17
Rot. Bonds2

About 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 1463171) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID1463171
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C(C)(C)C)nc3sc4c(c23)CC[C@H](C)C4)CC1
InChIInChI=1S/C22H32N4OS/c1-6-17(27)25-9-11-26(12-10-25)19-18-15-8-7-14(2)13-16(15)28-20(18)24-21(23-19)22(3,4)5/h14H,6-13H2,1-5H3/t14-/m0/s1
InChIKeyRODJLFGKSSGKAC-AWEZNQCLSA-N
XLogP4.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 93118064
(7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1445298
2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1466508
cyclopropyl-[4-(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 3192990
2-chloro-1-[4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 93118160
1-[4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 93117947
1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
CID 93117936
cyclopropyl-[4-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466534
1-[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 93117989
(2R)-1-[4-[(7S)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
CID 93118227
(2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
CID 93118226
ethyl 4-[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate
CID 93118049

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 1463171) is 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(C(C)(C)C)nc3sc4c(c23)CC[C@H](C)C4)CC1.
What is the InChIKey of 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is RODJLFGKSSGKAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-6-17(27)25-9-11-26(12-10-25)19-18-15-8-7-14(2)13-16(15)28-20(18)24-21(23-19)22(3,4)5/h14H,6-13H2,1-5H3/t14-/m0/s1.
What are the key properties of 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 400.59 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 1463171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).