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

C19H28N4S — CID 1445298

IUPAC(7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2c(sc3nc(C(C)(C)C)nc(N4CCNCC4)c23)C1
InChIInChI=1S/C19H28N4S/c1-12-5-6-13-14(11-12)24-17-15(13)16(23-9-7-20-8-10-23)21-18(22-17)19(2,3)4/h12,20H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyPIIXAPBAWUQZCF-LBPRGKRZSA-N
MW344.53 g/mol
LogP3.52
Rot. Bonds1

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

(7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1445298) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1445298
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name(7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2c(sc3nc(C(C)(C)C)nc(N4CCNCC4)c23)C1
InChIInChI=1S/C19H28N4S/c1-12-5-6-13-14(11-12)24-17-15(13)16(23-9-7-20-8-10-23)21-18(22-17)19(2,3)4/h12,20H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyPIIXAPBAWUQZCF-LBPRGKRZSA-N
XLogP3.52
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909717
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
2-chloro-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46228417
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
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
4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 24715434
(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122836
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
4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 97499671
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

Frequently Asked Questions

What is the IUPAC name of (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1445298) is (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@H]1CCc2c(sc3nc(C(C)(C)C)nc(N4CCNCC4)c23)C1.
What is the InChIKey of (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is PIIXAPBAWUQZCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H28N4S/c1-12-5-6-13-14(11-12)24-17-15(13)16(23-9-7-20-8-10-23)21-18(22-17)19(2,3)4/h12,20H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 344.53 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-tert-butyl-7-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1445298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).