N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide

C33H38FN5O4S — CID 98203392

IUPACN-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1
InChIInChI=1S/C33H38FN5O4S/c1-37-17-15-33(16-18-37,31(41)35-27-14-13-25(42-2)19-29(27)43-3)39(20-24-11-7-8-12-26(24)34)30(40)22-38-21-28(36-32(38)44)23-9-5-4-6-10-23/h4-14,19,28H,15-18,20-22H2,1-3H3,(H,35,41)(H,36,44)/t28-/m1/s1
InChIKeyWYVBUZAMEMZAKD-MUUNZHRXSA-N
MW619.76 g/mol
LogP4.21
Rot. Bonds10

About N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide

N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide (PubChem CID 98203392) has the molecular formula C33H38FN5O4S and a molecular weight of 619.76 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide
PubChem CID98203392
Molecular FormulaC33H38FN5O4S
Molecular Weight619.76 g/mol
Exact Mass619.26
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1
InChIInChI=1S/C33H38FN5O4S/c1-37-17-15-33(16-18-37,31(41)35-27-14-13-25(42-2)19-29(27)43-3)39(20-24-11-7-8-12-26(24)34)30(40)22-38-21-28(36-32(38)44)23-9-5-4-6-10-23/h4-14,19,28H,15-18,20-22H2,1-3H3,(H,35,41)(H,36,44)/t28-/m1/s1
InChIKeyWYVBUZAMEMZAKD-MUUNZHRXSA-N
XLogP4.21
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.76
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide
CID 98203384
N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide
CID 4164903
N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 99650000
N-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821096
N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 4101382
N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 98203397
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide
CID 98203243
N-(2,4-dimethoxyphenyl)-1-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide
CID 3554141
4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 17037665
(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 98456053
N-(2,4-dimethoxyphenyl)-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-1-methylpiperidine-4-carboxamide
CID 98203156

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide (CID 98203392) is N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide?
The InChIKey is WYVBUZAMEMZAKD-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H38FN5O4S/c1-37-17-15-33(16-18-37,31(41)35-27-14-13-25(42-2)19-29(27)43-3)39(20-24-11-7-8-12-26(24)34)30(40)22-38-21-28(36-32(38)44)23-9-5-4-6-10-23/h4-14,19,28H,15-18,20-22H2,1-3H3,(H,35,41)(H,36,44)/t28-/m1/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide?
N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide has a molecular weight of 619.76 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 98203392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).