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

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

4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide (PubChem CID 93118265) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide.

Molecular Properties

Compound Name	4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide
PubChem CID	93118265
Molecular Formula	C23H35N5OS
Molecular Weight	429.63 g/mol
Exact Mass	429.26
IUPAC Name	4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide
SMILES	CCCCNC(=O)N1CCN(c2nc([C@H](C)CC)nc3sc4c(c23)CCCC4)CC1
InChI	InChI=1S/C23H35N5OS/c1-4-6-11-24-23(29)28-14-12-27(13-15-28)21-19-17-9-7-8-10-18(17)30-22(19)26-20(25-21)16(3)5-2/h16H,4-15H2,1-3H3,(H,24,29)/t16-/m1/s1
InChIKey	FWRZUPSQLPVKBI-MRXNPFEDSA-N
XLogP	4.72
TPSA	61.36 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide?

The IUPAC name of 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) is 4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide?

The canonical SMILES for 4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2nc([C@H](C)CC)nc3sc4c(c23)CCCC4)CC1.

What is the InChIKey of 4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide?

The InChIKey is FWRZUPSQLPVKBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-4-6-11-24-23(29)28-14-12-27(13-15-28)21-19-17-9-7-8-10-18(17)30-22(19)26-20(25-21)16(3)5-2/h16H,4-15H2,1-3H3,(H,24,29)/t16-/m1/s1.

What are the key properties of 4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide?

4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide has a molecular weight of 429.63 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide is sourced from PubChem (CID 93118265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).