N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide

C24H29N5O4S2 — CID 143240961

IUPACN-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide
SMILESCC(C)(C)c1cc(C(=O)N2CCNS(=O)CC2)c(NC(=O)CNc2c[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C24H29N5O4S2/c1-24(2,3)19-12-17(23(32)29-9-8-27-35(33)11-10-29)22(34-19)28-20(30)14-25-18-13-26-21(31)16-7-5-4-6-15(16)18/h4-7,12-13,25,27H,8-11,14H2,1-3H3,(H,26,31)(H,28,30)
InChIKeyHAQNPCKRIDCRKG-UHFFFAOYSA-N
MW515.66 g/mol
LogP2.65
Rot. Bonds5

About N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide

N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide (PubChem CID 143240961) has the molecular formula C24H29N5O4S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide
PubChem CID143240961
Molecular FormulaC24H29N5O4S2
Molecular Weight515.66 g/mol
Exact Mass515.17
IUPAC NameN-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide
SMILESCC(C)(C)c1cc(C(=O)N2CCNS(=O)CC2)c(NC(=O)CNc2c[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C24H29N5O4S2/c1-24(2,3)19-12-17(23(32)29-9-8-27-35(33)11-10-29)22(34-19)28-20(30)14-25-18-13-26-21(31)16-7-5-4-6-15(16)18/h4-7,12-13,25,27H,8-11,14H2,1-3H3,(H,26,31)(H,28,30)
InChIKeyHAQNPCKRIDCRKG-UHFFFAOYSA-N
XLogP2.65
TPSA123.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide?
The IUPAC name of N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide (CID 143240961) is N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide.
What is the SMILES notation for N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide?
The canonical SMILES for N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide is CC(C)(C)c1cc(C(=O)N2CCNS(=O)CC2)c(NC(=O)CNc2c[nH]c(=O)c3ccccc23)s1.
What is the InChIKey of N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide?
The InChIKey is HAQNPCKRIDCRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S2/c1-24(2,3)19-12-17(23(32)29-9-8-27-35(33)11-10-29)22(34-19)28-20(30)14-25-18-13-26-21(31)16-7-5-4-6-15(16)18/h4-7,12-13,25,27H,8-11,14H2,1-3H3,(H,26,31)(H,28,30).
What are the key properties of N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide?
N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide has a molecular weight of 515.66 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide is sourced from PubChem (CID 143240961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).