N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide

C25H31N3O2S — CID 87200615

IUPACN-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide
SMILESCC[C@H](C)C(NC(=O)c1ccc2[nH]c3ccccc3c2c1)C(=S)NCC1CCOCC1
InChIInChI=1S/C25H31N3O2S/c1-3-16(2)23(25(31)26-15-17-10-12-30-13-11-17)28-24(29)18-8-9-22-20(14-18)19-6-4-5-7-21(19)27-22/h4-9,14,16-17,23,27H,3,10-13,15H2,1-2H3,(H,26,31)(H,28,29)/t16-,23?/m0/s1
InChIKeyAEICWHJETGGWIF-GZWBLTSWSA-N
MW437.61 g/mol
LogP4.81
Rot. Bonds7

About N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide

N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide (PubChem CID 87200615) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide
PubChem CID87200615
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide
SMILESCC[C@H](C)C(NC(=O)c1ccc2[nH]c3ccccc3c2c1)C(=S)NCC1CCOCC1
InChIInChI=1S/C25H31N3O2S/c1-3-16(2)23(25(31)26-15-17-10-12-30-13-11-17)28-24(29)18-8-9-22-20(14-18)19-6-4-5-7-21(19)27-22/h4-9,14,16-17,23,27H,3,10-13,15H2,1-2H3,(H,26,31)(H,28,29)/t16-,23?/m0/s1
InChIKeyAEICWHJETGGWIF-GZWBLTSWSA-N
XLogP4.81
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide
CID 158196704
N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-9H-carbazole-3-carboxamide
CID 67461997
N-[(2S)-3-methyl-1-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-2-yl]-9H-carbazole-3-carboxamide
CID 154170540
(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
CID 25102932
2,3-dimethyl-N-(3-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 61409406
N-[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 30785525
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
N-(cyclohexylmethyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 43002218
N-(3-ethylpentan-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 63836824
1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 4838774
methyl 3-(9H-carbazol-3-yl)-3-oxopropanoate
CID 82667262
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide?
The IUPAC name of N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide (CID 87200615) is N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide?
The canonical SMILES for N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide is CC[C@H](C)C(NC(=O)c1ccc2[nH]c3ccccc3c2c1)C(=S)NCC1CCOCC1.
What is the InChIKey of N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide?
The InChIKey is AEICWHJETGGWIF-GZWBLTSWSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-3-16(2)23(25(31)26-15-17-10-12-30-13-11-17)28-24(29)18-8-9-22-20(14-18)19-6-4-5-7-21(19)27-22/h4-9,14,16-17,23,27H,3,10-13,15H2,1-2H3,(H,26,31)(H,28,29)/t16-,23?/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide?
N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide is sourced from PubChem (CID 87200615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).