N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide

C37H43ClN6O3S2 — CID 178117179

IUPACN-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide
SMILESNC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCC(=O)NCc6nccs6)CC5)C4)ccc23)c1
InChIInChI=1S/C37H43ClN6O3S2/c38-33-26(4-5-29-30(24-2-1-3-25(18-24)35(39)48)23-44(34(29)33)28-7-15-47-16-8-28)21-42-36(46)27-19-37(20-27)9-13-43(14-10-37)12-6-31(45)41-22-32-40-11-17-49-32/h1-5,11,17-18,23,27-28H,6-10,12-16,19-22H2,(H2,39,48)(H,41,45)(H,42,46)
InChIKeyBBBBDDNCTDQNFK-UHFFFAOYSA-N
MW719.38 g/mol
LogP6.22
Rot. Bonds11

About N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide

N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide (PubChem CID 178117179) has the molecular formula C37H43ClN6O3S2 and a molecular weight of 719.38 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide
PubChem CID178117179
Molecular FormulaC37H43ClN6O3S2
Molecular Weight719.38 g/mol
Exact Mass718.25
IUPAC NameN-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide
SMILESNC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCC(=O)NCc6nccs6)CC5)C4)ccc23)c1
InChIInChI=1S/C37H43ClN6O3S2/c38-33-26(4-5-29-30(24-2-1-3-25(18-24)35(39)48)23-44(34(29)33)28-7-15-47-16-8-28)21-42-36(46)27-19-37(20-27)9-13-43(14-10-37)12-6-31(45)41-22-32-40-11-17-49-32/h1-5,11,17-18,23,27-28H,6-10,12-16,19-22H2,(H2,39,48)(H,41,45)(H,42,46)
InChIKeyBBBBDDNCTDQNFK-UHFFFAOYSA-N
XLogP6.22
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.38
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide (CID 178117179) is N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide is NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCC(=O)NCc6nccs6)CC5)C4)ccc23)c1.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide?
The InChIKey is BBBBDDNCTDQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN6O3S2/c38-33-26(4-5-29-30(24-2-1-3-25(18-24)35(39)48)23-44(34(29)33)28-7-15-47-16-8-28)21-42-36(46)27-19-37(20-27)9-13-43(14-10-37)12-6-31(45)41-22-32-40-11-17-49-32/h1-5,11,17-18,23,27-28H,6-10,12-16,19-22H2,(H2,39,48)(H,41,45)(H,42,46).
What are the key properties of N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide?
N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide has a molecular weight of 719.38 g/mol, XLogP of 6.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methyl]-7-[3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]-7-azaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 178117179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).