N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

C21H25N7O3S — CID 41271980

IUPACN-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1
InChIInChI=1S/C21H25N7O3S/c1-27-21(24-25-26-27)32-14-19(29)23-16-8-6-15(7-9-16)20(30)22-13-17(18-5-4-12-31-18)28-10-2-3-11-28/h4-9,12,17H,2-3,10-11,13-14H2,1H3,(H,22,30)(H,23,29)/t17-/m1/s1
InChIKeyXVJIUHJRAFXGJA-QGZVFWFLSA-N
MW455.54 g/mol
LogP2.10
Rot. Bonds9

About N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide

N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (PubChem CID 41271980) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
PubChem CID41271980
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC NameN-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1
InChIInChI=1S/C21H25N7O3S/c1-27-21(24-25-26-27)32-14-19(29)23-16-8-6-15(7-9-16)20(30)22-13-17(18-5-4-12-31-18)28-10-2-3-11-28/h4-9,12,17H,2-3,10-11,13-14H2,1H3,(H,22,30)(H,23,29)/t17-/m1/s1
InChIKeyXVJIUHJRAFXGJA-QGZVFWFLSA-N
XLogP2.10
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41273010
4-acetamido-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 40804110
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-(tetrazol-1-yl)benzamide
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N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-4-(tetrazol-1-yl)benzamide
CID 2449889
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]acetamide
CID 55526730
4-bromo-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7944545
4-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4877480
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 52985069
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-pyrazol-1-ylbenzamide
CID 9171895
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-propan-2-yloxybenzamide
CID 4807751
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-4-methylsulfonylbenzamide
CID 4883203
3,4-dichloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7972696

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide (CID 41271980) is N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1.
What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is XVJIUHJRAFXGJA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-27-21(24-25-26-27)32-14-19(29)23-16-8-6-15(7-9-16)20(30)22-13-17(18-5-4-12-31-18)28-10-2-3-11-28/h4-9,12,17H,2-3,10-11,13-14H2,1H3,(H,22,30)(H,23,29)/t17-/m1/s1.
What are the key properties of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide?
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 455.54 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 41271980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).