4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide

C26H39N5OS — CID 93118292

IUPAC4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCC[C@@H](C)c1nc(N2CCN(C(=O)NC3CCCCC3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C26H39N5OS/c1-4-18(3)23-28-24(22-20-11-10-17(2)16-21(20)33-25(22)29-23)30-12-14-31(15-13-30)26(32)27-19-8-6-5-7-9-19/h17-19H,4-16H2,1-3H3,(H,27,32)/t17-,18+/m0/s1
InChIKeyQDIGHDSINFXPKO-ZWKOTPCHSA-N
MW469.70 g/mol
LogP5.49
Rot. Bonds4

About 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide

4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 93118292) has the molecular formula C26H39N5OS and a molecular weight of 469.70 g/mol. Its IUPAC name is 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID93118292
Molecular FormulaC26H39N5OS
Molecular Weight469.70 g/mol
Exact Mass469.29
IUPAC Name4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCC[C@@H](C)c1nc(N2CCN(C(=O)NC3CCCCC3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C26H39N5OS/c1-4-18(3)23-28-24(22-20-11-10-17(2)16-21(20)33-25(22)29-23)30-12-14-31(15-13-30)26(32)27-19-8-6-5-7-9-19/h17-19H,4-16H2,1-3H3,(H,27,32)/t17-,18+/m0/s1
InChIKeyQDIGHDSINFXPKO-ZWKOTPCHSA-N
XLogP5.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide with MolForge

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Related Compounds

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
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
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
ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate
CID 93118307
4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 93118273
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
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-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 97499671
[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-fluorophenyl)methanone
CID 93118016
1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 93118015
[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]-(2-methoxyphenyl)methanone
CID 93118057
4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide
CID 93118265

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide (CID 93118292) is 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide is CC[C@@H](C)c1nc(N2CCN(C(=O)NC3CCCCC3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3.
What is the InChIKey of 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is QDIGHDSINFXPKO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H39N5OS/c1-4-18(3)23-28-24(22-20-11-10-17(2)16-21(20)33-25(22)29-23)30-12-14-31(15-13-30)26(32)27-19-8-6-5-7-9-19/h17-19H,4-16H2,1-3H3,(H,27,32)/t17-,18+/m0/s1.
What are the key properties of 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 469.70 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 93118292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).