[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone

C26H33N5OS — CID 1466552

IUPAC[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCCc1nc(N2CCN(C(=O)c3cccnc3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3
InChIInChI=1S/C26H33N5OS/c1-5-21-28-23(30-11-13-31(14-12-30)25(32)17-7-6-10-27-16-17)22-19-9-8-18(26(2,3)4)15-20(19)33-24(22)29-21/h6-7,10,16,18H,5,8-9,11-15H2,1-4H3/t18-/m0/s1
InChIKeyFMJWYJADJDSVEQ-SFHVURJKSA-N
MW463.65 g/mol
LogP4.76
Rot. Bonds3

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

[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 1466552) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID1466552
Molecular FormulaC26H33N5OS
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC Name[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCCc1nc(N2CCN(C(=O)c3cccnc3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3
InChIInChI=1S/C26H33N5OS/c1-5-21-28-23(30-11-13-31(14-12-30)25(32)17-7-6-10-27-16-17)22-19-9-8-18(26(2,3)4)15-20(19)33-24(22)29-21/h6-7,10,16,18H,5,8-9,11-15H2,1-4H3/t18-/m0/s1
InChIKeyFMJWYJADJDSVEQ-SFHVURJKSA-N
XLogP4.76
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1466513
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
[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42799669
ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 46797966
1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 3192742
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 93117906
[4-[(7S)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 93118213
[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42797963
(4-bromophenyl)-[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42800177
4-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98102201
[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 39073313

Frequently Asked Questions

What is the IUPAC name of [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 1466552) is [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone is CCc1nc(N2CCN(C(=O)c3cccnc3)CC2)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3.
What is the InChIKey of [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is FMJWYJADJDSVEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-5-21-28-23(30-11-13-31(14-12-30)25(32)17-7-6-10-27-16-17)22-19-9-8-18(26(2,3)4)15-20(19)33-24(22)29-21/h6-7,10,16,18H,5,8-9,11-15H2,1-4H3/t18-/m0/s1.
What are the key properties of [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 463.65 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 1466552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).