N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide

C21H29N5O4 — CID 70968813

IUPACN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide
SMILESNCc1ccoc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C21H29N5O4/c22-9-14-6-7-28-18(14)21(27)23-16-11-29-20-17(12-30-19(16)20)26-10-15(24-25-26)8-13-4-2-1-3-5-13/h6-7,10,13,16-17,19-20H,1-5,8-9,11-12,22H2,(H,23,27)/t16-,17-,19+,20+/m0/s1
InChIKeyBZPHABGSEYWNGT-RAUXBKROSA-N
MW415.49 g/mol
LogP1.59
Rot. Bonds6

About N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide

N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide (PubChem CID 70968813) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide
PubChem CID70968813
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide
SMILESNCc1ccoc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C21H29N5O4/c22-9-14-6-7-28-18(14)21(27)23-16-11-29-20-17(12-30-19(16)20)26-10-15(24-25-26)8-13-4-2-1-3-5-13/h6-7,10,13,16-17,19-20H,1-5,8-9,11-12,22H2,(H,23,27)/t16-,17-,19+,20+/m0/s1
InChIKeyBZPHABGSEYWNGT-RAUXBKROSA-N
XLogP1.59
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide with MolForge

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Related Compounds

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]furan-2-carboxamide
CID 53378080
3-methyl-N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]furan-2-carboxamide
CID 137646201
N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]furan-2-carboxamide
CID 137655038
N-[(2S)-1-(benzylamino)-1-oxo-4-(triazol-1-yl)butan-2-yl]furan-2-carboxamide
CID 126601779
N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 11911935
methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 11911799
N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]furan-2-carboxamide
CID 11911820
(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11912023
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 11886683
4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2-furoyl)piperidine
CID 28735632
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(3-methyltriazol-4-yl)furan-2-carboxamide
CID 57826759
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(3-methyltriazol-4-yl)furan-2-carboxamide
CID 71072688

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide (CID 70968813) is N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide is NCc1ccoc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide?
The InChIKey is BZPHABGSEYWNGT-RAUXBKROSA-N. The full InChI is InChI=1S/C21H29N5O4/c22-9-14-6-7-28-18(14)21(27)23-16-11-29-20-17(12-30-19(16)20)26-10-15(24-25-26)8-13-4-2-1-3-5-13/h6-7,10,13,16-17,19-20H,1-5,8-9,11-12,22H2,(H,23,27)/t16-,17-,19+,20+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide?
N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(aminomethyl)furan-2-carboxamide is sourced from PubChem (CID 70968813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).