N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C24H29N5O2S — CID 42799838

IUPACN-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOCc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C24H29N5O2S/c1-31-16-20-26-22(21-18-9-5-6-10-19(18)32-23(21)27-20)28-11-13-29(14-12-28)24(30)25-15-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-16H2,1H3,(H,25,30)
InChIKeyDFTZGSZLVATVHO-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.75
Rot. Bonds5

About N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 42799838) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID42799838
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOCc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C24H29N5O2S/c1-31-16-20-26-22(21-18-9-5-6-10-19(18)32-23(21)27-20)28-11-13-29(14-12-28)24(30)25-15-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-16H2,1H3,(H,25,30)
InChIKeyDFTZGSZLVATVHO-UHFFFAOYSA-N
XLogP3.75
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079
(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799534
1-[4-[2-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 164766094
4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799871
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93117903
N-ethyl-4-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 133367069
4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838
N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799879
N-[2,6-di(propan-2-yl)phenyl]-4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799872
N-[[4-(methoxymethyl)phenyl]methyl]-4-phenylpiperazine-1-carboxamide
CID 35688690
[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42803420
2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800036

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 42799838) is N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is COCc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is DFTZGSZLVATVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-31-16-20-26-22(21-18-9-5-6-10-19(18)32-23(21)27-20)28-11-13-29(14-12-28)24(30)25-15-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-16H2,1H3,(H,25,30).
What are the key properties of N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42799838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).