N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide

C20H30N6O6S — CID 150477861

IUPACN-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc([N+](=O)[O-])cn2C)nc1C(=O)NCCCN(CO)CO
InChIInChI=1S/C20H30N6O6S/c1-13(2)5-6-16-17(19(30)21-7-4-8-25(11-27)12-28)22-20(33-16)23-18(29)15-9-14(26(31)32)10-24(15)3/h9-10,13,27-28H,4-8,11-12H2,1-3H3,(H,21,30)(H,22,23,29)
InChIKeyHTEGTSAXBOODTF-UHFFFAOYSA-N
MW482.56 g/mol
LogP1.55
Rot. Bonds13

About N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide

N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 150477861) has the molecular formula C20H30N6O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID150477861
Molecular FormulaC20H30N6O6S
Molecular Weight482.56 g/mol
Exact Mass482.19
IUPAC NameN-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc([N+](=O)[O-])cn2C)nc1C(=O)NCCCN(CO)CO
InChIInChI=1S/C20H30N6O6S/c1-13(2)5-6-16-17(19(30)21-7-4-8-25(11-27)12-28)22-20(33-16)23-18(29)15-9-14(26(31)32)10-24(15)3/h9-10,13,27-28H,4-8,11-12H2,1-3H3,(H,21,30)(H,22,23,29)
InChIKeyHTEGTSAXBOODTF-UHFFFAOYSA-N
XLogP1.55
TPSA162.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide (CID 150477861) is N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc([N+](=O)[O-])cn2C)nc1C(=O)NCCCN(CO)CO.
What is the InChIKey of N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is HTEGTSAXBOODTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O6S/c1-13(2)5-6-16-17(19(30)21-7-4-8-25(11-27)12-28)22-20(33-16)23-18(29)15-9-14(26(31)32)10-24(15)3/h9-10,13,27-28H,4-8,11-12H2,1-3H3,(H,21,30)(H,22,23,29).
What are the key properties of N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide?
N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 1.55, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(hydroxymethyl)amino]propyl]-5-(3-methylbutyl)-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 150477861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).