N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide

C27H31N5O3S3 — CID 137411766

IUPACN-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)N2C3CCC2CC3)c1
InChIInChI=1S/C27H31N5O3S3/c1-16(2)29-27(36)31-19-6-4-18(5-7-19)26-28-15-24(37-26)23-13-8-20(30-17(3)33)14-25(23)38(34,35)32-21-9-10-22(32)12-11-21/h4-8,13-16,21-22H,9-12H2,1-3H3,(H,30,33)(H2,29,31,36)
InChIKeyUJBGRYVZNVFJAK-UHFFFAOYSA-N
MW569.78 g/mol
LogP5.45
Rot. Bonds7

About N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide

N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (PubChem CID 137411766) has the molecular formula C27H31N5O3S3 and a molecular weight of 569.78 g/mol. Its IUPAC name is N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
PubChem CID137411766
Molecular FormulaC27H31N5O3S3
Molecular Weight569.78 g/mol
Exact Mass569.16
IUPAC NameN-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)N2C3CCC2CC3)c1
InChIInChI=1S/C27H31N5O3S3/c1-16(2)29-27(36)31-19-6-4-18(5-7-19)26-28-15-24(37-26)23-13-8-20(30-17(3)33)14-25(23)38(34,35)32-21-9-10-22(32)12-11-21/h4-8,13-16,21-22H,9-12H2,1-3H3,(H,30,33)(H2,29,31,36)
InChIKeyUJBGRYVZNVFJAK-UHFFFAOYSA-N
XLogP5.45
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.78
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (CID 137411766) is N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)N2C3CCC2CC3)c1.
What is the InChIKey of N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The InChIKey is UJBGRYVZNVFJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S3/c1-16(2)29-27(36)31-19-6-4-18(5-7-19)26-28-15-24(37-26)23-13-8-20(30-17(3)33)14-25(23)38(34,35)32-21-9-10-22(32)12-11-21/h4-8,13-16,21-22H,9-12H2,1-3H3,(H,30,33)(H2,29,31,36).
What are the key properties of N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide has a molecular weight of 569.78 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 137411766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).