4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C19H27ClN4O3S — CID 169358238

IUPAC4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Cl)c(NC(N)=S)c3c2OCC3)CC1
InChIInChI=1S/C19H27ClN4O3S/c1-26-9-2-6-24-7-3-12(4-8-24)22-18(25)14-11-15(20)16(23-19(21)28)13-5-10-27-17(13)14/h11-12H,2-10H2,1H3,(H,22,25)(H3,21,23,28)
InChIKeyPSMGFYGCFOSUAU-UHFFFAOYSA-N
MW426.97 g/mol
LogP2.16
Rot. Bonds7

About 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 169358238) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID169358238
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Cl)c(NC(N)=S)c3c2OCC3)CC1
InChIInChI=1S/C19H27ClN4O3S/c1-26-9-2-6-24-7-3-12(4-8-24)22-18(25)14-11-15(20)16(23-19(21)28)13-5-10-27-17(13)14/h11-12H,2-10H2,1H3,(H,22,25)(H3,21,23,28)
InChIKeyPSMGFYGCFOSUAU-UHFFFAOYSA-N
XLogP2.16
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-(1,2,2-tricyanoethenylamino)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 168608767
4-amino-5-chloro-N-[1-[3-(trideuterio(113C)methoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 121225266
4-amino-5-chloro-N-[1-[3-(trideuteriomethoxy)propyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 162656583
5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 168582616
4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169325707
4-amino-N-[1-(3-methoxypropyl)piperidin-4-yl]-5-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 123204755
5-chloro-4-(1,3-dioxoisoindol-2-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 168518175
5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169376307
4-amino-5-bromo-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;butanedioic acid
CID 171381207
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
5-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 19783274
4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid
CID 157040581

Frequently Asked Questions

What is the IUPAC name of 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 169358238) is 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is COCCCN1CCC(NC(=O)c2cc(Cl)c(NC(N)=S)c3c2OCC3)CC1.
What is the InChIKey of 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is PSMGFYGCFOSUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3S/c1-26-9-2-6-24-7-3-12(4-8-24)22-18(25)14-11-15(20)16(23-19(21)28)13-5-10-27-17(13)14/h11-12H,2-10H2,1H3,(H,22,25)(H3,21,23,28).
What are the key properties of 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 426.97 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamothioylamino)-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 169358238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).