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N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide

C29H36N4O2S — CID 139438114

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN3CCCC3)s2)cc1N(C)C
InChIInChI=1S/C29H36N4O2S/c1-19(2)35-26-13-10-20(16-25(26)32(3)4)29-30-17-27(36-29)23-9-7-8-22-21(23)11-12-24(22)31-28(34)18-33-14-5-6-15-33/h7-10,13,16-17,19,24H,5-6,11-12,14-15,18H2,1-4H3,(H,31,34)/t24-/m0/s1
InChIKeyQHTRUDAGJGYIOF-DEOSSOPVSA-N
MW504.70 g/mol
LogP5.53
Rot. Bonds8

About N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide

N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 139438114) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide
PubChem CID139438114
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC NameN-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN3CCCC3)s2)cc1N(C)C
InChIInChI=1S/C29H36N4O2S/c1-19(2)35-26-13-10-20(16-25(26)32(3)4)29-30-17-27(36-29)23-9-7-8-22-21(23)11-12-24(22)31-28(34)18-33-14-5-6-15-33/h7-10,13,16-17,19,24H,5-6,11-12,14-15,18H2,1-4H3,(H,31,34)/t24-/m0/s1
InChIKeyQHTRUDAGJGYIOF-DEOSSOPVSA-N
XLogP5.53
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide (CID 139438114) is N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN3CCCC3)s2)cc1N(C)C.
What is the InChIKey of N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is QHTRUDAGJGYIOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-19(2)35-26-13-10-20(16-25(26)32(3)4)29-30-17-27(36-29)23-9-7-8-22-21(23)11-12-24(22)31-28(34)18-33-14-5-6-15-33/h7-10,13,16-17,19,24H,5-6,11-12,14-15,18H2,1-4H3,(H,31,34)/t24-/m0/s1.
What are the key properties of N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide?
N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 504.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 139438114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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