N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C19H25N5O3S — CID 20904702

IUPACN-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCC3CCCO3)nnc12
InChIInChI=1S/C19H25N5O3S/c1-2-9-23-18(26)17-14(8-11-28-17)24-15(21-22-19(23)24)6-3-7-16(25)20-12-13-5-4-10-27-13/h8,11,13H,2-7,9-10,12H2,1H3,(H,20,25)
InChIKeySXDMVDNGYVKIFV-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.13
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 20904702) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID20904702
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCC3CCCO3)nnc12
InChIInChI=1S/C19H25N5O3S/c1-2-9-23-18(26)17-14(8-11-28-17)24-15(21-22-19(23)24)6-3-7-16(25)20-12-13-5-4-10-27-13/h8,11,13H,2-7,9-10,12H2,1H3,(H,20,25)
InChIKeySXDMVDNGYVKIFV-UHFFFAOYSA-N
XLogP2.13
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide with MolForge

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Related Compounds

8-Methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 6624813
N~1~-(4-fluorobenzyl)-4-[4-(3-methoxypropyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide
CID 16019689
4-(4-sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 16019772
N-benzyl-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 16034663
N~1~-(2-furylmethyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 20904542
1-[4-(4-Sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]piperidine-4-carboxamide
CID 20904678
4-[8-(3-methoxypropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(4-methylcyclohexyl)butanamide
CID 16019709
4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-propan-2-ylbutanamide
CID 16019924
N-[(2S)-butan-2-yl]-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
CID 16019926
4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(4-methylcyclohexyl)butanamide
CID 16019928
4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-phenylbutanamide
CID 6624747
N-(2-ethylhexyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988157

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 20904702) is N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCC3CCCO3)nnc12.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The InChIKey is SXDMVDNGYVKIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-2-9-23-18(26)17-14(8-11-28-17)24-15(21-22-19(23)24)6-3-7-16(25)20-12-13-5-4-10-27-13/h8,11,13H,2-7,9-10,12H2,1H3,(H,20,25).
What are the key properties of N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 403.51 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 20904702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).